Molecule SMILES: CC1C2C(C)C1C2=NO
Rotational constants A, B, C (GHz): 3.06254, 1.11359, 0.96095
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1308.3493
Zero-point vibrational energy (Hartree): 0.169515
Internal energy at 0 K (Hartree): -403.04062
Internal energy at 298.15 K (Hartree): -403.031202
Enthalpy at 298.15 K (Hartree): -403.030258
Free energy at 298.15 K (Hartree): -403.074971
Heat capacity at 298.15 K (cal/mol K): 35.09
Atomization energy at 0 K (kcal/mol): -1858.5392134571
Atomization energy at 298.15 K (kcal/mol): -1870.4047811381
Atomization enthalpy at 298.15 K (kcal/mol): -1881.666685161
Atomization free energy at 298.15 K (kcal/mol): -1723.8462891341