Molecule SMILES: OC1C2CC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.79371, 1.55697, 1.25801
Dipole moment mu (Debye): 2.1503
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1031.7395
Zero-point vibrational energy (Hartree): 0.149917
Internal energy at 0 K (Hartree): -439.084038
Internal energy at 298.15 K (Hartree): -439.076496
Enthalpy at 298.15 K (Hartree): -439.075551
Free energy at 298.15 K (Hartree): -439.115899
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1749.4511663701
Atomization energy at 298.15 K (kcal/mol): -1760.716207938
Atomization enthalpy at 298.15 K (kcal/mol): -1770.791492442
Atomization free energy at 298.15 K (kcal/mol): -1626.3106827371