Molecule SMILES: OC1CCC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.4656, 1.53703, 1.09313
Dipole moment mu (Debye): 1.269
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1101.409
Zero-point vibrational energy (Hartree): 0.138228
Internal energy at 0 K (Hartree): -455.202776
Internal energy at 298.15 K (Hartree): -455.194705
Enthalpy at 298.15 K (Hartree): -455.19376
Free energy at 298.15 K (Hartree): -455.23576
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1675.356158668
Atomization energy at 298.15 K (kcal/mol): -1685.400067722
Atomization enthalpy at 298.15 K (kcal/mol): -1694.882356221
Atomization free energy at 298.15 K (kcal/mol): -1559.2977416091