Molecule SMILES: CCC(=NO)C1CO1
Rotational constants A, B, C (GHz): 2.45839, 1.75493, 1.11046
Dipole moment mu (Debye): 1.1961
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1076.33
Zero-point vibrational energy (Hartree): 0.139996
Internal energy at 0 K (Hartree): -400.935988
Internal energy at 298.15 K (Hartree): -400.927248
Enthalpy at 298.15 K (Hartree): -400.926304
Free energy at 298.15 K (Hartree): -400.969775
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1560.396509868
Atomization energy at 298.15 K (kcal/mol): -1570.020615401
Atomization enthalpy at 298.15 K (kcal/mol): -1579.504158918
Atomization free energy at 298.15 K (kcal/mol): -1447.5917269741