Molecule SMILES: CC1CC2OC2C1=NO
Rotational constants A, B, C (GHz): 2.71739, 1.44986, 1.15731
Dipole moment mu (Debye): 1.8066
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1097.255
Zero-point vibrational energy (Hartree): 0.147624
Internal energy at 0 K (Hartree): -439.041433
Internal energy at 298.15 K (Hartree): -439.033225
Enthalpy at 298.15 K (Hartree): -439.03228
Free energy at 298.15 K (Hartree): -439.074005
Heat capacity at 298.15 K (cal/mol K): 31.732
Atomization energy at 0 K (kcal/mol): -1722.7161454251
Atomization energy at 298.15 K (kcal/mol): -1733.5632659991
Atomization enthalpy at 298.15 K (kcal/mol): -1743.6385505031
Atomization free energy at 298.15 K (kcal/mol): -1600.0218206911