Molecule SMILES: CCC12C(CC1O)N2C
Rotational constants A, B, C (GHz): 1.94112, 1.65547, 1.14136
Dipole moment mu (Debye): 1.9504
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1201.4953
Zero-point vibrational energy (Hartree): 0.192612
Internal energy at 0 K (Hartree): -404.30201
Internal energy at 298.15 K (Hartree): -404.292154
Enthalpy at 298.15 K (Hartree): -404.291209
Free energy at 298.15 K (Hartree): -404.336515
Heat capacity at 298.15 K (cal/mol K): 37.005
Atomization energy at 0 K (kcal/mol): -2022.2211710531
Atomization energy at 298.15 K (kcal/mol): -2035.5889952801
Atomization enthalpy at 298.15 K (kcal/mol): -2048.036263804
Atomization free energy at 298.15 K (kcal/mol): -1874.2539213441