Molecule SMILES: OC1CC1C1=CNN=C1
Rotational constants A, B, C (GHz): 3.6995, 1.14466, 1.01361
Dipole moment mu (Debye): 2.2306
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1180.7316
Zero-point vibrational energy (Hartree): 0.137753
Internal energy at 0 K (Hartree): -418.003672
Internal energy at 298.15 K (Hartree): -417.99562
Enthalpy at 298.15 K (Hartree): -417.994676
Free energy at 298.15 K (Hartree): -418.03734
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1687.0924594951
Atomization energy at 298.15 K (kcal/mol): -1697.1489187291
Atomization enthalpy at 298.15 K (kcal/mol): -1706.631834737
Atomization free energy at 298.15 K (kcal/mol): -1571.7192822641