Molecule SMILES: O=CC12CCC1C1NC21
Rotational constants A, B, C (GHz): 2.66374, 1.67905, 1.30315
Dipole moment mu (Debye): 1.9871
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1009.3948
Zero-point vibrational energy (Hartree): 0.148152
Internal energy at 0 K (Hartree): -401.887775
Internal energy at 298.15 K (Hartree): -401.880259
Enthalpy at 298.15 K (Hartree): -401.879315
Free energy at 298.15 K (Hartree): -401.919767
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1762.970220266
Atomization energy at 298.15 K (kcal/mol): -1774.2522045771
Atomization enthalpy at 298.15 K (kcal/mol): -1784.32811659
Atomization free energy at 298.15 K (kcal/mol): -1640.1679639841