Molecule SMILES: CC1COCC2CN12
Rotational constants A, B, C (GHz): 3.08524, 2.2303, 1.49636
Dipole moment mu (Debye): 1.2763
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 886.8608
Zero-point vibrational energy (Hartree): 0.16726
Internal energy at 0 K (Hartree): -365.032826
Internal energy at 298.15 K (Hartree): -365.025521
Enthalpy at 298.15 K (Hartree): -365.024577
Free energy at 298.15 K (Hartree): -365.064059
Heat capacity at 298.15 K (cal/mol K): 28.639
Atomization energy at 0 K (kcal/mol): -1757.4964592591
Atomization energy at 298.15 K (kcal/mol): -1769.798773204
Atomization enthalpy at 298.15 K (kcal/mol): -1780.468308731
Atomization free energy at 298.15 K (kcal/mol): -1629.974080279