Molecule SMILES: O=CCC12CN1C1CC21
Rotational constants A, B, C (GHz): 3.39237, 1.20779, 1.04693
Dipole moment mu (Debye): 2.6522
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1169.8559
Zero-point vibrational energy (Hartree): 0.146423
Internal energy at 0 K (Hartree): -401.865545
Internal energy at 298.15 K (Hartree): -401.857477
Enthalpy at 298.15 K (Hartree): -401.856533
Free energy at 298.15 K (Hartree): -401.899006
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1749.020695196
Atomization energy at 298.15 K (kcal/mol): -1759.956294539
Atomization enthalpy at 298.15 K (kcal/mol): -1770.032206552
Atomization free energy at 298.15 K (kcal/mol): -1627.1402496351