Molecule SMILES: CC1C(=O)OCC1=NO
Rotational constants A, B, C (GHz): 3.08403, 1.25557, 0.92824
Dipole moment mu (Debye): 3.7006
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1198.4632
Zero-point vibrational energy (Hartree): 0.123309
Internal energy at 0 K (Hartree): -475.028412
Internal energy at 298.15 K (Hartree): -475.0198
Enthalpy at 298.15 K (Hartree): -475.018856
Free energy at 298.15 K (Hartree): -475.062225
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1578.2121178871
Atomization energy at 298.15 K (kcal/mol): -1587.027991828
Atomization enthalpy at 298.15 K (kcal/mol): -1595.9179118311
Atomization free energy at 298.15 K (kcal/mol): -1469.4114699221