Molecule SMILES: CCC12CC3C1C(C)N23
Rotational constants A, B, C (GHz): 2.31989, 1.67479, 1.17923
Dipole moment mu (Debye): 1.5277
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1156.0373
Zero-point vibrational energy (Hartree): 0.193805
Internal energy at 0 K (Hartree): -367.125674
Internal energy at 298.15 K (Hartree): -367.116876
Enthalpy at 298.15 K (Hartree): -367.115932
Free energy at 298.15 K (Hartree): -367.159082
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -2048.2445967921
Atomization energy at 298.15 K (kcal/mol): -2062.2769530501
Atomization enthalpy at 298.15 K (kcal/mol): -2074.724849083
Atomization free energy at 298.15 K (kcal/mol): -1899.8449933821