Molecule SMILES: N=C1OC2CC3C(C2)C13
Rotational constants A, B, C (GHz): 2.95397, 1.82046, 1.59074
Dipole moment mu (Debye): 3.6692
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 910.3864
Zero-point vibrational energy (Hartree): 0.152266
Internal energy at 0 K (Hartree): -401.981425
Internal energy at 298.15 K (Hartree): -401.975108
Enthalpy at 298.15 K (Hartree): -401.974164
Free energy at 298.15 K (Hartree): -402.011887
Heat capacity at 298.15 K (cal/mol K): 26.878
Atomization energy at 0 K (kcal/mol): -1821.736438116
Atomization energy at 298.15 K (kcal/mol): -1833.770805718
Atomization enthalpy at 298.15 K (kcal/mol): -1843.846717731
Atomization free energy at 298.15 K (kcal/mol): -1697.974093064