Molecule SMILES: CC1CC(C=C1C)=NO
Rotational constants A, B, C (GHz): 3.01123, 1.08488, 0.83611
Dipole moment mu (Debye): 1.861
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1401.2369
Zero-point vibrational energy (Hartree): 0.169898
Internal energy at 0 K (Hartree): -403.141967
Internal energy at 298.15 K (Hartree): -403.132458
Enthalpy at 298.15 K (Hartree): -403.131513
Free energy at 298.15 K (Hartree): -403.176554
Heat capacity at 298.15 K (cal/mol K): 35.449
Atomization energy at 0 K (kcal/mol): -1922.1353680801
Atomization energy at 298.15 K (kcal/mol): -1933.9438324421
Atomization enthalpy at 298.15 K (kcal/mol): -1945.205108956
Atomization free energy at 298.15 K (kcal/mol): -1787.5905358811