Molecule SMILES: CC1CC1C(C)=NO
Rotational constants A, B, C (GHz): 3.24448, 1.47986, 1.10408
Dipole moment mu (Debye): 0.533
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1111.5379
Zero-point vibrational energy (Hartree): 0.16318
Internal energy at 0 K (Hartree): -365.015586
Internal energy at 298.15 K (Hartree): -365.006211
Enthalpy at 298.15 K (Hartree): -365.005266
Free energy at 298.15 K (Hartree): -365.050654
Heat capacity at 298.15 K (cal/mol K): 33.64
Atomization energy at 0 K (kcal/mol): -1746.6782040991
Atomization energy at 298.15 K (kcal/mol): -1757.6815744141
Atomization enthalpy at 298.15 K (kcal/mol): -1768.350482432
Atomization free energy at 298.15 K (kcal/mol): -1621.5623221341