Molecule SMILES: CC(=NO)C1CC1(C)C
Rotational constants A, B, C (GHz): 2.94823, 0.97941, 0.92631
Dipole moment mu (Debye): 0.6037
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1417.1035
Zero-point vibrational energy (Hartree): 0.190934
Internal energy at 0 K (Hartree): -404.312092
Internal energy at 298.15 K (Hartree): -404.301379
Enthalpy at 298.15 K (Hartree): -404.300435
Free energy at 298.15 K (Hartree): -404.348
Heat capacity at 298.15 K (cal/mol K): 39.46
Atomization energy at 0 K (kcal/mol): -2028.547716791
Atomization energy at 298.15 K (kcal/mol): -2041.377765805
Atomization enthalpy at 298.15 K (kcal/mol): -2053.825661838
Atomization free energy at 298.15 K (kcal/mol): -1881.460862209