Molecule SMILES: OC1(C=O)C2CC1N2
Rotational constants A, B, C (GHz): 3.35865, 2.24133, 1.58345
Dipole moment mu (Debye): 2.8348
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 797.3145
Zero-point vibrational energy (Hartree): 0.118166
Internal energy at 0 K (Hartree): -399.72183
Internal energy at 298.15 K (Hartree): -399.714588
Enthalpy at 298.15 K (Hartree): -399.713643
Free energy at 298.15 K (Hartree): -399.753948
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1426.3530573601
Atomization energy at 298.15 K (kcal/mol): -1435.140065887
Atomization enthalpy at 298.15 K (kcal/mol): -1443.436989885
Atomization free energy at 298.15 K (kcal/mol): -1325.871923717