Molecule SMILES: CC1C2CC1(C)OC2=N
Rotational constants A, B, C (GHz): 2.61976, 1.56974, 1.23259
Dipole moment mu (Debye): 3.4061
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1098.29
Zero-point vibrational energy (Hartree): 0.171494
Internal energy at 0 K (Hartree): -403.155885
Internal energy at 298.15 K (Hartree): -403.14759
Enthalpy at 298.15 K (Hartree): -403.146645
Free energy at 298.15 K (Hartree): -403.188173
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1930.8690383421
Atomization energy at 298.15 K (kcal/mol): -1943.4392986301
Atomization enthalpy at 298.15 K (kcal/mol): -1954.700575144
Atomization free energy at 298.15 K (kcal/mol): -1794.8815629521