Molecule SMILES: CC12C3CC1C1CC3N21
Rotational constants A, B, C (GHz): 2.96963, 1.91392, 1.73498
Dipole moment mu (Debye): 1.592
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 908.7369
Zero-point vibrational energy (Hartree): 0.173703
Internal energy at 0 K (Hartree): -365.942773
Internal energy at 298.15 K (Hartree): -365.93607
Enthalpy at 298.15 K (Hartree): -365.935126
Free energy at 298.15 K (Hartree): -365.973294
Heat capacity at 298.15 K (cal/mol K): 28.72
Atomization energy at 0 K (kcal/mol): -1933.815193097
Atomization energy at 298.15 K (kcal/mol): -1947.3850752221
Atomization enthalpy at 298.15 K (kcal/mol): -1958.646979245
Atomization free energy at 298.15 K (kcal/mol): -1796.9749329761