Molecule SMILES: CCC(=NO)CCCO
Rotational constants A, B, C (GHz): 3.05045, 0.65145, 0.58286
Dipole moment mu (Debye): 1.4604
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1950.1151
Zero-point vibrational energy (Hartree): 0.191487
Internal energy at 0 K (Hartree): -441.446413
Internal energy at 298.15 K (Hartree): -441.435121
Enthalpy at 298.15 K (Hartree): -441.434177
Free energy at 298.15 K (Hartree): -441.484035
Heat capacity at 298.15 K (cal/mol K): 39.644
Atomization energy at 0 K (kcal/mol): -1976.1595004171
Atomization energy at 298.15 K (kcal/mol): -1988.6255942111
Atomization enthalpy at 298.15 K (kcal/mol): -2001.073490244
Atomization free energy at 298.15 K (kcal/mol): -1829.8921725891