Molecule SMILES: CC1(C)C2CC(=N)OC12
Rotational constants A, B, C (GHz): 3.49761, 1.21533, 1.18284
Dipole moment mu (Debye): 3.023
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1156.0479
Zero-point vibrational energy (Hartree): 0.171133
Internal energy at 0 K (Hartree): -403.163831
Internal energy at 298.15 K (Hartree): -403.155226
Enthalpy at 298.15 K (Hartree): -403.154282
Free energy at 298.15 K (Hartree): -403.196707
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1935.8552248561
Atomization energy at 298.15 K (kcal/mol): -1948.2309573541
Atomization enthalpy at 298.15 K (kcal/mol): -1959.492861377
Atomization free energy at 298.15 K (kcal/mol): -1800.2367247581