Molecule SMILES: OC12CN(C1)CCC2=O
Rotational constants A, B, C (GHz): 2.48861, 1.93327, 1.31608
Dipole moment mu (Debye): 2.0275
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 978.1745
Zero-point vibrational energy (Hartree): 0.148937
Internal energy at 0 K (Hartree): -439.081214
Internal energy at 298.15 K (Hartree): -439.073556
Enthalpy at 298.15 K (Hartree): -439.072612
Free energy at 298.15 K (Hartree): -439.115503
Heat capacity at 298.15 K (cal/mol K): 30.017
Atomization energy at 0 K (kcal/mol): -1747.679080954
Atomization energy at 298.15 K (kcal/mol): -1758.8713314781
Atomization enthalpy at 298.15 K (kcal/mol): -1768.947243491
Atomization free energy at 298.15 K (kcal/mol): -1626.062189173