Molecule SMILES: CC1OC(=O)C2CC1N2
Rotational constants A, B, C (GHz): 2.45336, 1.83576, 1.31997
Dipole moment mu (Debye): 5.0095
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1004.1278
Zero-point vibrational energy (Hartree): 0.149816
Internal energy at 0 K (Hartree): -439.099653
Internal energy at 298.15 K (Hartree): -439.092215
Enthalpy at 298.15 K (Hartree): -439.091271
Free energy at 298.15 K (Hartree): -439.131409
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1759.2497194051
Atomization energy at 298.15 K (kcal/mol): -1770.580021909
Atomization enthalpy at 298.15 K (kcal/mol): -1780.655933922
Atomization free energy at 298.15 K (kcal/mol): -1636.043347327