Molecule SMILES: CCC1(CN=CO1)C=O
Rotational constants A, B, C (GHz): 2.49863, 1.43202, 1.1648
Dipole moment mu (Debye): 1.2385
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1116.5437
Zero-point vibrational energy (Hartree): 0.146385
Internal energy at 0 K (Hartree): -439.112728
Internal energy at 298.15 K (Hartree): -439.103775
Enthalpy at 298.15 K (Hartree): -439.102831
Free energy at 298.15 K (Hartree): -439.146898
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1767.45439958
Atomization energy at 298.15 K (kcal/mol): -1777.834025949
Atomization enthalpy at 298.15 K (kcal/mol): -1787.909937962
Atomization free energy at 298.15 K (kcal/mol): -1645.7628342281