Molecule SMILES: CC12OC1CC2=NO
Rotational constants A, B, C (GHz): 3.81967, 1.65755, 1.28912
Dipole moment mu (Debye): 1.8075
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 935.9036
Zero-point vibrational energy (Hartree): 0.116809
Internal energy at 0 K (Hartree): -399.718672
Internal energy at 298.15 K (Hartree): -399.710992
Enthalpy at 298.15 K (Hartree): -399.710048
Free energy at 298.15 K (Hartree): -399.750492
Heat capacity at 298.15 K (cal/mol K): 28.589
Atomization energy at 0 K (kcal/mol): -1424.3713839381
Atomization energy at 298.15 K (kcal/mol): -1432.883543523
Atomization enthalpy at 298.15 K (kcal/mol): -1441.18109503
Atomization free energy at 298.15 K (kcal/mol): -1323.703252613