Molecule SMILES: OC1CC1C1=NC=CN1
Rotational constants A, B, C (GHz): 3.86265, 1.20505, 1.02653
Dipole moment mu (Debye): 2.8699
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1159.4048
Zero-point vibrational energy (Hartree): 0.138337
Internal energy at 0 K (Hartree): -418.029311
Internal energy at 298.15 K (Hartree): -418.021684
Enthalpy at 298.15 K (Hartree): -418.02074
Free energy at 298.15 K (Hartree): -418.061616
Heat capacity at 298.15 K (cal/mol K): 29.7
Atomization energy at 0 K (kcal/mol): -1703.181162746
Atomization energy at 298.15 K (kcal/mol): -1713.5043133051
Atomization enthalpy at 298.15 K (kcal/mol): -1722.987229313
Atomization free energy at 298.15 K (kcal/mol): -1586.952690748