Molecule SMILES: CC1NC(C=O)C1(C)O
Rotational constants A, B, C (GHz): 2.49244, 1.25441, 1.07586
Dipole moment mu (Debye): 1.9547
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1218.2277
Zero-point vibrational energy (Hartree): 0.168031
Internal energy at 0 K (Hartree): -440.276206
Internal energy at 298.15 K (Hartree): -440.266282
Enthalpy at 298.15 K (Hartree): -440.265338
Free energy at 298.15 K (Hartree): -440.310972
Heat capacity at 298.15 K (cal/mol K): 36.698
Atomization energy at 0 K (kcal/mol): -1869.695695968
Atomization energy at 298.15 K (kcal/mol): -1881.243116586
Atomization enthalpy at 298.15 K (kcal/mol): -1892.505020609
Atomization free energy at 298.15 K (kcal/mol): -1735.007164208