Molecule SMILES: CC1C2CC(C2)OC1=N
Rotational constants A, B, C (GHz): 2.50596, 1.80125, 1.30598
Dipole moment mu (Debye): 3.0818
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1036.6393
Zero-point vibrational energy (Hartree): 0.17326
Internal energy at 0 K (Hartree): -403.159715
Internal energy at 298.15 K (Hartree): -403.152038
Enthalpy at 298.15 K (Hartree): -403.151094
Free energy at 298.15 K (Hartree): -403.191737
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1933.2723978121
Atomization energy at 298.15 K (kcal/mol): -1946.2304586621
Atomization enthalpy at 298.15 K (kcal/mol): -1957.492362685
Atomization free energy at 298.15 K (kcal/mol): -1797.1180050281