Molecule SMILES: C1CC2(C1)C1C3CC2N13
Rotational constants A, B, C (GHz): 3.85387, 1.42874, 1.31321
Dipole moment mu (Debye): 1.7166
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1041.373
Zero-point vibrational energy (Hartree): 0.173231
Internal energy at 0 K (Hartree): -365.941705
Internal energy at 298.15 K (Hartree): -365.934613
Enthalpy at 298.15 K (Hartree): -365.933669
Free energy at 298.15 K (Hartree): -365.973127
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1933.1450134851
Atomization energy at 298.15 K (kcal/mol): -1946.4707946091
Atomization enthalpy at 298.15 K (kcal/mol): -1957.732698632
Atomization free energy at 298.15 K (kcal/mol): -1796.8701389731