Molecule SMILES: OC1C2C1C1(CN1)C2O
Rotational constants A, B, C (GHz): 2.66365, 1.38727, 1.10124
Dipole moment mu (Debye): 2.4233
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1132.9519
Zero-point vibrational energy (Hartree): 0.146868
Internal energy at 0 K (Hartree): -439.005203
Internal energy at 298.15 K (Hartree): -438.996725
Enthalpy at 298.15 K (Hartree): -438.99578
Free energy at 298.15 K (Hartree): -439.038035
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1699.9814943551
Atomization energy at 298.15 K (kcal/mol): -1710.6591874991
Atomization enthalpy at 298.15 K (kcal/mol): -1720.734472003
Atomization free energy at 298.15 K (kcal/mol): -1577.450321961