Molecule SMILES: CCCN1CC=CC1=O
Rotational constants A, B, C (GHz): 3.24548, 1.01824, 0.82342
Dipole moment mu (Debye): 3.9861
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1438.1388
Zero-point vibrational energy (Hartree): 0.171513
Internal energy at 0 K (Hartree): -403.203626
Internal energy at 298.15 K (Hartree): -403.194493
Enthalpy at 298.15 K (Hartree): -403.193549
Free energy at 298.15 K (Hartree): -403.238613
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1960.826945511
Atomization energy at 298.15 K (kcal/mol): -1972.8713532571
Atomization enthalpy at 298.15 K (kcal/mol): -1984.13325728
Atomization free energy at 298.15 K (kcal/mol): -1826.533116912