Molecule SMILES: OC1C(=O)NC2CC12O
Rotational constants A, B, C (GHz): 2.66036, 1.63795, 1.22968
Dipole moment mu (Debye): 2.5723
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1003.7777
Zero-point vibrational energy (Hartree): 0.124604
Internal energy at 0 K (Hartree): -475.038746
Internal energy at 298.15 K (Hartree): -475.030822
Enthalpy at 298.15 K (Hartree): -475.029878
Free energy at 298.15 K (Hartree): -475.070922
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1584.6967958931
Atomization energy at 298.15 K (kcal/mol): -1593.944396026
Atomization enthalpy at 298.15 K (kcal/mol): -1602.834316029
Atomization free energy at 298.15 K (kcal/mol): -1474.8689156951