Molecule SMILES: CC1(C)C2OC2C1=NO
Rotational constants A, B, C (GHz): 2.29532, 1.48256, 1.16454
Dipole moment mu (Debye): 1.7656
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1129.0041
Zero-point vibrational energy (Hartree): 0.144762
Internal energy at 0 K (Hartree): -439.001539
Internal energy at 298.15 K (Hartree): -438.992492
Enthalpy at 298.15 K (Hartree): -438.991547
Free energy at 298.15 K (Hartree): -439.034812
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1697.6823013791
Atomization energy at 298.15 K (kcal/mol): -1708.0029419021
Atomization enthalpy at 298.15 K (kcal/mol): -1718.0782264061
Atomization free energy at 298.15 K (kcal/mol): -1575.427860454