Molecule SMILES: CC1=CCCN(C1)C=O
Rotational constants A, B, C (GHz): 2.4693, 1.31793, 0.92883
Dipole moment mu (Debye): 3.7462
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1291.0721
Zero-point vibrational energy (Hartree): 0.172181
Internal energy at 0 K (Hartree): -403.198274
Internal energy at 298.15 K (Hartree): -403.189519
Enthalpy at 298.15 K (Hartree): -403.188575
Free energy at 298.15 K (Hartree): -403.231965
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1957.4685173431
Atomization energy at 298.15 K (kcal/mol): -1969.7501234911
Atomization enthalpy at 298.15 K (kcal/mol): -1981.012027514
Atomization free energy at 298.15 K (kcal/mol): -1822.3614370801