Molecule SMILES: CC1CC(C1)=NO
Rotational constants A, B, C (GHz): 7.59857, 1.49645, 1.32512
Dipole moment mu (Debye): 1.0383
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 910.3952
Zero-point vibrational energy (Hartree): 0.135534
Internal energy at 0 K (Hartree): -325.72997
Internal energy at 298.15 K (Hartree): -325.722501
Enthalpy at 298.15 K (Hartree): -325.721557
Free energy at 298.15 K (Hartree): -325.761646
Heat capacity at 298.15 K (cal/mol K): 27.432
Atomization energy at 0 K (kcal/mol): -1471.642264417
Atomization energy at 298.15 K (kcal/mol): -1481.1753811451
Atomization enthalpy at 298.15 K (kcal/mol): -1490.066556166
Atomization free energy at 298.15 K (kcal/mol): -1366.895952101