Molecule SMILES: OC1(CC2NC12)C1CO1
Rotational constants A, B, C (GHz): 3.34097, 1.34196, 1.1814
Dipole moment mu (Debye): 1.4173
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1079.3051
Zero-point vibrational energy (Hartree): 0.147643
Internal energy at 0 K (Hartree): -439.008246
Internal energy at 298.15 K (Hartree): -439.000395
Enthalpy at 298.15 K (Hartree): -438.999451
Free energy at 298.15 K (Hartree): -439.040636
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1701.891004242
Atomization energy at 298.15 K (kcal/mol): -1712.962145529
Atomization enthalpy at 298.15 K (kcal/mol): -1723.038057542
Atomization free energy at 298.15 K (kcal/mol): -1579.08247287