Molecule SMILES: O=CC12CC1OC=NC2
Rotational constants A, B, C (GHz): 3.08576, 1.44008, 1.16332
Dipole moment mu (Debye): 3.0617
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1043.6429
Zero-point vibrational energy (Hartree): 0.124959
Internal energy at 0 K (Hartree): -437.88961
Internal energy at 298.15 K (Hartree): -437.882059
Enthalpy at 298.15 K (Hartree): -437.881115
Free energy at 298.15 K (Hartree): -437.922003
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1627.7884664321
Atomization energy at 298.15 K (kcal/mol): -1637.270754931
Atomization enthalpy at 298.15 K (kcal/mol): -1646.160674934
Atomization free energy at 298.15 K (kcal/mol): -1518.3527793591