Molecule SMILES: N=C1OC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.64977, 1.81937, 1.5639
Dipole moment mu (Debye): 2.9733
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 934.4074
Zero-point vibrational energy (Hartree): 0.151687
Internal energy at 0 K (Hartree): -401.98398
Internal energy at 298.15 K (Hartree): -401.977258
Enthalpy at 298.15 K (Hartree): -401.976314
Free energy at 298.15 K (Hartree): -402.014892
Heat capacity at 298.15 K (cal/mol K): 27.816
Atomization energy at 0 K (kcal/mol): -1823.339723611
Atomization energy at 298.15 K (kcal/mol): -1835.119950068
Atomization enthalpy at 298.15 K (kcal/mol): -1845.195862081
Atomization free energy at 298.15 K (kcal/mol): -1699.859757609