Molecule SMILES: CC1C2CC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.70339, 1.54394, 1.25238
Dipole moment mu (Debye): 3.4147
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1085.2928
Zero-point vibrational energy (Hartree): 0.17341
Internal energy at 0 K (Hartree): -403.159737
Internal energy at 298.15 K (Hartree): -403.151884
Enthalpy at 298.15 K (Hartree): -403.15094
Free energy at 298.15 K (Hartree): -403.191872
Heat capacity at 298.15 K (cal/mol K): 31.11
Atomization energy at 0 K (kcal/mol): -1933.2862030101
Atomization energy at 298.15 K (kcal/mol): -1946.1338222761
Atomization enthalpy at 298.15 K (kcal/mol): -1957.395726299
Atomization free energy at 298.15 K (kcal/mol): -1797.2027187431