Molecule SMILES: CC(=O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.93277, 1.5479, 1.49179
Dipole moment mu (Debye): 3.5494
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 917.7383
Zero-point vibrational energy (Hartree): 0.142046
Internal energy at 0 K (Hartree): -363.831667
Internal energy at 298.15 K (Hartree): -363.824103
Enthalpy at 298.15 K (Hartree): -363.823159
Free energy at 298.15 K (Hartree): -363.863928
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1631.609996242
Atomization energy at 298.15 K (kcal/mol): -1641.972679868
Atomization enthalpy at 298.15 K (kcal/mol): -1651.456223385
Atomization free energy at 298.15 K (kcal/mol): -1518.103658286