Molecule SMILES: CC1(C)NC11CC2OC12
Rotational constants A, B, C (GHz): 2.99751, 1.3265, 1.18648
Dipole moment mu (Debye): 0.9784
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1140.5588
Zero-point vibrational energy (Hartree): 0.169329
Internal energy at 0 K (Hartree): -403.086463
Internal energy at 298.15 K (Hartree): -403.077692
Enthalpy at 298.15 K (Hartree): -403.076748
Free energy at 298.15 K (Hartree): -403.119486
Heat capacity at 298.15 K (cal/mol K): 33.977
Atomization energy at 0 K (kcal/mol): -1887.306108544
Atomization energy at 298.15 K (kcal/mol): -1899.5776745481
Atomization enthalpy at 298.15 K (kcal/mol): -1910.839578571
Atomization free energy at 298.15 K (kcal/mol): -1751.779852269