Molecule SMILES: CN1CC(OC=O)C1=O
Rotational constants A, B, C (GHz): 3.76009, 0.97056, 0.83386
Dipole moment mu (Debye): 5.5492
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1353.9009
Zero-point vibrational energy (Hartree): 0.122763
Internal energy at 0 K (Hartree): -475.056534
Internal energy at 298.15 K (Hartree): -475.047311
Enthalpy at 298.15 K (Hartree): -475.046367
Free energy at 298.15 K (Hartree): -475.091858
Heat capacity at 298.15 K (cal/mol K): 30.848
Atomization energy at 0 K (kcal/mol): -1595.8589259851
Atomization energy at 298.15 K (kcal/mol): -1604.291391927
Atomization enthalpy at 298.15 K (kcal/mol): -1613.18131193
Atomization free energy at 298.15 K (kcal/mol): -1488.006444119