Molecule SMILES: CNC1=NC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.72872, 1.01444, 0.90949
Dipole moment mu (Debye): 1.6053
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1333.4217
Zero-point vibrational energy (Hartree): 0.160134
Internal energy at 0 K (Hartree): -419.213563
Internal energy at 298.15 K (Hartree): -419.204707
Enthalpy at 298.15 K (Hartree): -419.203763
Free energy at 298.15 K (Hartree): -419.247768
Heat capacity at 298.15 K (cal/mol K): 32.472
Atomization energy at 0 K (kcal/mol): -1818.4583311
Atomization energy at 298.15 K (kcal/mol): -1829.787378586
Atomization enthalpy at 298.15 K (kcal/mol): -1840.456286604
Atomization free energy at 298.15 K (kcal/mol): -1690.05116443