Molecule SMILES: CC1C2CC2(C)OC1=N
Rotational constants A, B, C (GHz): 2.7385, 1.51748, 1.13166
Dipole moment mu (Debye): 2.9647
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1142.9127
Zero-point vibrational energy (Hartree): 0.170913
Internal energy at 0 K (Hartree): -403.169315
Internal energy at 298.15 K (Hartree): -403.160667
Enthalpy at 298.15 K (Hartree): -403.159722
Free energy at 298.15 K (Hartree): -403.202234
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -1939.296484212
Atomization energy at 298.15 K (kcal/mol): -1951.6452338231
Atomization enthalpy at 298.15 K (kcal/mol): -1962.906510337
Atomization free energy at 298.15 K (kcal/mol): -1803.704967001