Molecule SMILES: OC1CC(=O)C1OC=N
Rotational constants A, B, C (GHz): 2.07455, 1.78194, 1.30838
Dipole moment mu (Debye): 1.371
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1011.7678
Zero-point vibrational energy (Hartree): 0.123136
Internal energy at 0 K (Hartree): -475.01851
Internal energy at 298.15 K (Hartree): -475.01017
Enthalpy at 298.15 K (Hartree): -475.009226
Free energy at 298.15 K (Hartree): -475.051895
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1571.9985237691
Atomization energy at 298.15 K (kcal/mol): -1580.985080158
Atomization enthalpy at 298.15 K (kcal/mol): -1589.875000161
Atomization free energy at 298.15 K (kcal/mol): -1462.929301952