Molecule SMILES: CC1C2OCC2C1=NO
Rotational constants A, B, C (GHz): 2.84378, 1.39474, 1.09516
Dipole moment mu (Debye): 1.1163
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1126.3597
Zero-point vibrational energy (Hartree): 0.146824
Internal energy at 0 K (Hartree): -439.006813
Internal energy at 298.15 K (Hartree): -438.99833
Enthalpy at 298.15 K (Hartree): -438.997386
Free energy at 298.15 K (Hartree): -439.040034
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1700.9917838451
Atomization energy at 298.15 K (kcal/mol): -1711.6663394441
Atomization enthalpy at 298.15 K (kcal/mol): -1721.742251457
Atomization free energy at 298.15 K (kcal/mol): -1578.704712452