Molecule SMILES: CC1(C(=NO)CCO1)C
Rotational constants A, B, C (GHz): 2.28381, 1.44315, 1.11151
Dipole moment mu (Debye): 0.9954
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1181.1057
Zero-point vibrational energy (Hartree): 0.169102
Internal energy at 0 K (Hartree): -440.262162
Internal energy at 298.15 K (Hartree): -440.252687
Enthalpy at 298.15 K (Hartree): -440.251743
Free energy at 298.15 K (Hartree): -440.296126
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1860.8829595721
Atomization energy at 298.15 K (kcal/mol): -1872.712131731
Atomization enthalpy at 298.15 K (kcal/mol): -1883.974035754
Atomization free energy at 298.15 K (kcal/mol): -1725.6911655941