Molecule SMILES: CC1=CCCN1C=O
Rotational constants A, B, C (GHz): 3.44022, 1.90471, 1.25998
Dipole moment mu (Debye): 3.4154
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 951.0106
Zero-point vibrational energy (Hartree): 0.142954
Internal energy at 0 K (Hartree): -363.907723
Internal energy at 298.15 K (Hartree): -363.899854
Enthalpy at 298.15 K (Hartree): -363.898909
Free energy at 298.15 K (Hartree): -363.940245
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1679.335820746
Atomization energy at 298.15 K (kcal/mol): -1689.5071141271
Atomization enthalpy at 298.15 K (kcal/mol): -1698.990030135
Atomization free energy at 298.15 K (kcal/mol): -1565.9932626391