Molecule SMILES: N=C1OC2C3CCC2C13
Rotational constants A, B, C (GHz): 4.17425, 1.39934, 1.35668
Dipole moment mu (Debye): 3.2584
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 997.7436
Zero-point vibrational energy (Hartree): 0.151808
Internal energy at 0 K (Hartree): -401.95684
Internal energy at 298.15 K (Hartree): -401.950467
Enthalpy at 298.15 K (Hartree): -401.949522
Free energy at 298.15 K (Hartree): -401.987382
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1806.309129351
Atomization energy at 298.15 K (kcal/mol): -1818.308356449
Atomization enthalpy at 298.15 K (kcal/mol): -1828.383640953
Atomization free energy at 298.15 K (kcal/mol): -1682.596985019