Molecule SMILES: O=C1NC2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.44239, 1.44743, 1.38178
Dipole moment mu (Debye): 3.5748
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 937.6681
Zero-point vibrational energy (Hartree): 0.127315
Internal energy at 0 K (Hartree): -400.745754
Internal energy at 298.15 K (Hartree): -400.739576
Enthalpy at 298.15 K (Hartree): -400.738632
Free energy at 298.15 K (Hartree): -400.775988
Heat capacity at 298.15 K (cal/mol K): 26.165
Atomization energy at 0 K (kcal/mol): -1674.193384491
Atomization energy at 298.15 K (kcal/mol): -1684.5378703561
Atomization enthalpy at 298.15 K (kcal/mol): -1693.427790359
Atomization free energy at 298.15 K (kcal/mol): -1563.658929159