Molecule SMILES: CC(C=O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 2.57347, 1.25337, 1.02898
Dipole moment mu (Debye): 3.8287
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1215.5151
Zero-point vibrational energy (Hartree): 0.145653
Internal energy at 0 K (Hartree): -439.096303
Internal energy at 298.15 K (Hartree): -439.087122
Enthalpy at 298.15 K (Hartree): -439.086178
Free energy at 298.15 K (Hartree): -439.131119
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1757.1475642551
Atomization energy at 298.15 K (kcal/mol): -1767.3841185721
Atomization enthalpy at 298.15 K (kcal/mol): -1777.460030585
Atomization free energy at 298.15 K (kcal/mol): -1635.8613697171