Molecule SMILES: O=CC1CC2COC2=N1
Rotational constants A, B, C (GHz): 4.29955, 1.11951, 1.00155
Dipole moment mu (Debye): 3.4585
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1161.0027
Zero-point vibrational energy (Hartree): 0.12473
Internal energy at 0 K (Hartree): -437.866449
Internal energy at 298.15 K (Hartree): -437.858998
Enthalpy at 298.15 K (Hartree): -437.858054
Free energy at 298.15 K (Hartree): -437.898991
Heat capacity at 298.15 K (cal/mol K): 27.786
Atomization energy at 0 K (kcal/mol): -1613.2547304831
Atomization energy at 298.15 K (kcal/mol): -1622.7997698821
Atomization enthalpy at 298.15 K (kcal/mol): -1631.689689885
Atomization free energy at 298.15 K (kcal/mol): -1503.9125422511