Molecule SMILES: OC1C2CCC1N2C=O
Rotational constants A, B, C (GHz): 3.11942, 1.29856, 1.18131
Dipole moment mu (Debye): 3.2675
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1096.2291
Zero-point vibrational energy (Hartree): 0.148963
Internal energy at 0 K (Hartree): -439.083928
Internal energy at 298.15 K (Hartree): -439.076075
Enthalpy at 298.15 K (Hartree): -439.075131
Free energy at 298.15 K (Hartree): -439.116402
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1749.3821403801
Atomization energy at 298.15 K (kcal/mol): -1760.4520266491
Atomization enthalpy at 298.15 K (kcal/mol): -1770.527938662
Atomization free energy at 298.15 K (kcal/mol): -1626.6263197641