Molecule SMILES: CC1OCC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.35235, 1.56022, 1.04015
Dipole moment mu (Debye): 1.9873
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1128.9624
Zero-point vibrational energy (Hartree): 0.122599
Internal energy at 0 K (Hartree): -474.991084
Internal energy at 298.15 K (Hartree): -474.982442
Enthalpy at 298.15 K (Hartree): -474.981498
Free energy at 298.15 K (Hartree): -475.024775
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1554.7884619351
Atomization energy at 298.15 K (kcal/mol): -1563.585510606
Atomization enthalpy at 298.15 K (kcal/mol): -1572.475430609
Atomization free energy at 298.15 K (kcal/mol): -1445.911257872