Molecule SMILES: O=C1CC2CC3C1N3C2
Rotational constants A, B, C (GHz): 2.89698, 1.78835, 1.53668
Dipole moment mu (Debye): 3.4212
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 921.1762
Zero-point vibrational energy (Hartree): 0.151463
Internal energy at 0 K (Hartree): -401.972895
Internal energy at 298.15 K (Hartree): -401.966416
Enthalpy at 298.15 K (Hartree): -401.965472
Free energy at 298.15 K (Hartree): -402.003654
Heat capacity at 298.15 K (cal/mol K): 27.031
Atomization energy at 0 K (kcal/mol): -1816.3837863461
Atomization energy at 298.15 K (kcal/mol): -1828.31649749
Atomization enthalpy at 298.15 K (kcal/mol): -1838.392409503
Atomization free energy at 298.15 K (kcal/mol): -1692.8078114671