Molecule SMILES: CC12CC(C1)COC2=N
Rotational constants A, B, C (GHz): 2.36404, 1.99353, 1.32021
Dipole moment mu (Debye): 3.1395
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1019.7617
Zero-point vibrational energy (Hartree): 0.173018
Internal energy at 0 K (Hartree): -403.163854
Internal energy at 298.15 K (Hartree): -403.156001
Enthalpy at 298.15 K (Hartree): -403.155057
Free energy at 298.15 K (Hartree): -403.195829
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1935.8696575631
Atomization energy at 298.15 K (kcal/mol): -1948.7172768291
Atomization enthalpy at 298.15 K (kcal/mol): -1959.979180852
Atomization free energy at 298.15 K (kcal/mol): -1799.6857718561