Molecule SMILES: N=C1OC2CC1C=CC2
Rotational constants A, B, C (GHz): 2.76672, 1.76794, 1.54361
Dipole moment mu (Debye): 3.1535
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 939.7856
Zero-point vibrational energy (Hartree): 0.151654
Internal energy at 0 K (Hartree): -401.986578
Internal energy at 298.15 K (Hartree): -401.979873
Enthalpy at 298.15 K (Hartree): -401.978928
Free energy at 298.15 K (Hartree): -402.01742
Heat capacity at 298.15 K (cal/mol K): 27.829
Atomization energy at 0 K (kcal/mol): -1824.969991993
Atomization energy at 298.15 K (kcal/mol): -1836.760886103
Atomization enthalpy at 298.15 K (kcal/mol): -1846.836170607
Atomization free energy at 298.15 K (kcal/mol): -1701.446100361