Molecule SMILES: CCC(=NO)C1(C)CO1
Rotational constants A, B, C (GHz): 1.84552, 1.54305, 1.12505
Dipole moment mu (Debye): 1.9588
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1210.8326
Zero-point vibrational energy (Hartree): 0.167674
Internal energy at 0 K (Hartree): -440.224571
Internal energy at 298.15 K (Hartree): -440.214454
Enthalpy at 298.15 K (Hartree): -440.21351
Free energy at 298.15 K (Hartree): -440.259504
Heat capacity at 298.15 K (cal/mol K): 37.129
Atomization energy at 0 K (kcal/mol): -1837.2942687531
Atomization energy at 298.15 K (kcal/mol): -1848.720580134
Atomization enthalpy at 298.15 K (kcal/mol): -1859.982484157
Atomization free energy at 298.15 K (kcal/mol): -1702.710530996