Molecule SMILES: O=CC1OC1C1CN1
Rotational constants A, B, C (GHz): 4.43776, 1.36022, 1.1875
Dipole moment mu (Debye): 3.0136
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 998.4349
Zero-point vibrational energy (Hartree): 0.118099
Internal energy at 0 K (Hartree): -399.748266
Internal energy at 298.15 K (Hartree): -399.740734
Enthalpy at 298.15 K (Hartree): -399.73979
Free energy at 298.15 K (Hartree): -399.78065
Heat capacity at 298.15 K (cal/mol K): 26.812
Atomization energy at 0 K (kcal/mol): -1442.9418852841
Atomization energy at 298.15 K (kcal/mol): -1451.546916201
Atomization enthalpy at 298.15 K (kcal/mol): -1459.844467708
Atomization free energy at 298.15 K (kcal/mol): -1342.627669035