Molecule SMILES: O=C1NCC2C3CC1C23
Rotational constants A, B, C (GHz): 2.95084, 1.76087, 1.35154
Dipole moment mu (Debye): 3.9798
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 966.3754
Zero-point vibrational energy (Hartree): 0.151575
Internal energy at 0 K (Hartree): -401.962867
Internal energy at 298.15 K (Hartree): -401.95591
Enthalpy at 298.15 K (Hartree): -401.954966
Free energy at 298.15 K (Hartree): -401.99424
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1810.091126094
Atomization energy at 298.15 K (kcal/mol): -1821.723887936
Atomization enthalpy at 298.15 K (kcal/mol): -1831.799799949
Atomization free energy at 298.15 K (kcal/mol): -1686.900441741