Molecule SMILES: CC1(O)CC(C1)=NO
Rotational constants A, B, C (GHz): 4.56613, 1.18009, 1.17458
Dipole moment mu (Debye): 1.7196
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1079.8549
Zero-point vibrational energy (Hartree): 0.139434
Internal energy at 0 K (Hartree): -400.948972
Internal energy at 298.15 K (Hartree): -400.940452
Enthalpy at 298.15 K (Hartree): -400.939507
Free energy at 298.15 K (Hartree): -400.981779
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1568.5440867241
Atomization energy at 298.15 K (kcal/mol): -1578.306244237
Atomization enthalpy at 298.15 K (kcal/mol): -1587.789160245
Atomization free energy at 298.15 K (kcal/mol): -1455.1243450101