Molecule SMILES: CC(=N)OC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.01611, 1.12926, 0.87392
Dipole moment mu (Debye): 3.0079
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1300.1432
Zero-point vibrational energy (Hartree): 0.121804
Internal energy at 0 K (Hartree): -475.033238
Internal energy at 298.15 K (Hartree): -475.024113
Enthalpy at 298.15 K (Hartree): -475.023169
Free energy at 298.15 K (Hartree): -475.068503
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1581.240476321
Atomization energy at 298.15 K (kcal/mol): -1589.734438145
Atomization enthalpy at 298.15 K (kcal/mol): -1598.624358148
Atomization free energy at 298.15 K (kcal/mol): -1473.3509714241