Molecule SMILES: CC1NC(=O)CC2OC12
Rotational constants A, B, C (GHz): 2.43678, 1.67782, 1.13016
Dipole moment mu (Debye): 4.1104
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1089.9555
Zero-point vibrational energy (Hartree): 0.148894
Internal energy at 0 K (Hartree): -439.117915
Internal energy at 298.15 K (Hartree): -439.109866
Enthalpy at 298.15 K (Hartree): -439.108922
Free energy at 298.15 K (Hartree): -439.15077
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1770.709288763
Atomization energy at 298.15 K (kcal/mol): -1781.656183268
Atomization enthalpy at 298.15 K (kcal/mol): -1791.732095281
Atomization free energy at 298.15 K (kcal/mol): -1648.192549076