Molecule SMILES: N=C1CCCC(O1)C=O
Rotational constants A, B, C (GHz): 2.58665, 1.37668, 1.15967
Dipole moment mu (Debye): 1.9472
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1116.4134
Zero-point vibrational energy (Hartree): 0.148266
Internal energy at 0 K (Hartree): -439.113028
Internal energy at 298.15 K (Hartree): -439.104677
Enthalpy at 298.15 K (Hartree): -439.103733
Free energy at 298.15 K (Hartree): -439.146839
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1767.64265228
Atomization energy at 298.15 K (kcal/mol): -1778.400039067
Atomization enthalpy at 298.15 K (kcal/mol): -1788.47595108
Atomization free energy at 298.15 K (kcal/mol): -1645.725811197