Molecule SMILES: C1CC1CN(C=O)C=O
Rotational constants A, B, C (GHz): 3.15192, 0.94758, 0.80475
Dipole moment mu (Debye): 5.9121
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1429.624
Zero-point vibrational energy (Hartree): 0.146188
Internal energy at 0 K (Hartree): -439.106806
Internal energy at 298.15 K (Hartree): -439.097514
Enthalpy at 298.15 K (Hartree): -439.09657
Free energy at 298.15 K (Hartree): -439.142328
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1763.7382912821
Atomization energy at 298.15 K (kcal/mol): -1773.9051921001
Atomization enthalpy at 298.15 K (kcal/mol): -1783.981104113
Atomization free energy at 298.15 K (kcal/mol): -1642.8951180981