Molecule SMILES: O=CCC12CC1C1NC21
Rotational constants A, B, C (GHz): 3.556, 1.09805, 0.97904
Dipole moment mu (Debye): 2.5977
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1227.0378
Zero-point vibrational energy (Hartree): 0.146582
Internal energy at 0 K (Hartree): -401.865842
Internal energy at 298.15 K (Hartree): -401.857757
Enthalpy at 298.15 K (Hartree): -401.856812
Free energy at 298.15 K (Hartree): -401.899545
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1749.2070653691
Atomization energy at 298.15 K (kcal/mol): -1760.131997059
Atomization enthalpy at 298.15 K (kcal/mol): -1770.207281563
Atomization free energy at 298.15 K (kcal/mol): -1627.4784769861