Molecule SMILES: CC1CC11C(C)OC1=N
Rotational constants A, B, C (GHz): 2.17531, 1.57889, 1.09172
Dipole moment mu (Debye): 2.9089
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1184.1219
Zero-point vibrational energy (Hartree): 0.170186
Internal energy at 0 K (Hartree): -403.146921
Internal energy at 298.15 K (Hartree): -403.13784
Enthalpy at 298.15 K (Hartree): -403.136895
Free energy at 298.15 K (Hartree): -403.180456
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -1925.2440476661
Atomization energy at 298.15 K (kcal/mol): -1937.3210858801
Atomization enthalpy at 298.15 K (kcal/mol): -1948.582362394
Atomization free energy at 298.15 K (kcal/mol): -1790.0390759991