Molecule SMILES: CN1C=NC=C1C1CO1
Rotational constants A, B, C (GHz): 3.0542, 1.40591, 1.0191
Dipole moment mu (Debye): 2.7316
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1142.8812
Zero-point vibrational energy (Hartree): 0.137337
Internal energy at 0 K (Hartree): -418.016316
Internal energy at 298.15 K (Hartree): -418.00809
Enthalpy at 298.15 K (Hartree): -418.007146
Free energy at 298.15 K (Hartree): -418.050212
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1695.026683291
Atomization energy at 298.15 K (kcal/mol): -1704.973955959
Atomization enthalpy at 298.15 K (kcal/mol): -1714.456871967
Atomization free energy at 298.15 K (kcal/mol): -1579.796578112