Molecule SMILES: N=C1OC2CC3C2C13
Rotational constants A, B, C (GHz): 4.3092, 2.23056, 1.90294
Dipole moment mu (Debye): 3.3182
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 727.8423
Zero-point vibrational energy (Hartree): 0.121895
Internal energy at 0 K (Hartree): -362.649788
Internal energy at 298.15 K (Hartree): -362.644176
Enthalpy at 298.15 K (Hartree): -362.643232
Free energy at 298.15 K (Hartree): -362.679319
Heat capacity at 298.15 K (cal/mol K): 23.113
Atomization energy at 0 K (kcal/mol): -1517.821906745
Atomization energy at 298.15 K (kcal/mol): -1527.632382451
Atomization enthalpy at 298.15 K (kcal/mol): -1535.929933958
Atomization free energy at 298.15 K (kcal/mol): -1415.973430991