Molecule SMILES: CCCC12NC1CC2O
Rotational constants A, B, C (GHz): 3.00875, 1.01778, 0.88595
Dipole moment mu (Debye): 2.5523
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1429.0465
Zero-point vibrational energy (Hartree): 0.194226
Internal energy at 0 K (Hartree): -404.312948
Internal energy at 298.15 K (Hartree): -404.303539
Enthalpy at 298.15 K (Hartree): -404.302595
Free energy at 298.15 K (Hartree): -404.347448
Heat capacity at 298.15 K (cal/mol K): 35.735
Atomization energy at 0 K (kcal/mol): -2029.084864495
Atomization energy at 298.15 K (kcal/mol): -2042.7331852451
Atomization enthalpy at 298.15 K (kcal/mol): -2055.181081278
Atomization free energy at 298.15 K (kcal/mol): -1881.114477241