Molecule SMILES: O=CC(=O)C1COC=N1
Rotational constants A, B, C (GHz): 3.40204, 1.19348, 1.02074
Dipole moment mu (Debye): 1.4573
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1128.3399
Zero-point vibrational energy (Hartree): 0.100364
Internal energy at 0 K (Hartree): -473.842713
Internal energy at 298.15 K (Hartree): -473.834664
Enthalpy at 298.15 K (Hartree): -473.83372
Free energy at 298.15 K (Hartree): -473.876737
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1462.0269440101
Atomization energy at 298.15 K (kcal/mol): -1469.41900003
Atomization enthalpy at 298.15 K (kcal/mol): -1477.1229280231
Atomization free energy at 298.15 K (kcal/mol): -1366.729662216