Molecule SMILES: CC1CN1C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.61928, 1.03537, 0.93445
Dipole moment mu (Debye): 4.5251
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1300.7197
Zero-point vibrational energy (Hartree): 0.14602
Internal energy at 0 K (Hartree): -439.057
Internal energy at 298.15 K (Hartree): -439.047972
Enthalpy at 298.15 K (Hartree): -439.047028
Free energy at 298.15 K (Hartree): -439.091619
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1732.4845780281
Atomization energy at 298.15 K (kcal/mol): -1742.8171412221
Atomization enthalpy at 298.15 K (kcal/mol): -1752.893053235
Atomization free energy at 298.15 K (kcal/mol): -1611.074764217