Molecule SMILES: COC1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.15321, 1.30319, 1.02394
Dipole moment mu (Debye): 1.5605
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1207.2412
Zero-point vibrational energy (Hartree): 0.172339
Internal energy at 0 K (Hartree): -403.121745
Internal energy at 298.15 K (Hartree): -403.113402
Enthalpy at 298.15 K (Hartree): -403.112458
Free energy at 298.15 K (Hartree): -403.154823
Heat capacity at 298.15 K (cal/mol K): 32.066
Atomization energy at 0 K (kcal/mol): -1909.445881082
Atomization energy at 298.15 K (kcal/mol): -1921.986020938
Atomization enthalpy at 298.15 K (kcal/mol): -1933.247924961
Atomization free energy at 298.15 K (kcal/mol): -1773.9541378021