Molecule SMILES: OC1C2C3C4C2CC1N34
Rotational constants A, B, C (GHz): 3.08055, 2.00778, 1.75985
Dipole moment mu (Debye): 1.8474
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 842.3945
Zero-point vibrational energy (Hartree): 0.151391
Internal energy at 0 K (Hartree): -401.909832
Internal energy at 298.15 K (Hartree): -401.903717
Enthalpy at 298.15 K (Hartree): -401.902773
Free energy at 298.15 K (Hartree): -401.939894
Heat capacity at 298.15 K (cal/mol K): 26.632
Atomization energy at 0 K (kcal/mol): -1776.8111862791
Atomization energy at 298.15 K (kcal/mol): -1788.9723106991
Atomization enthalpy at 298.15 K (kcal/mol): -1799.048222712
Atomization free energy at 298.15 K (kcal/mol): -1652.7978376271