Molecule SMILES: CC1(O)C2CN2C11CC1
Rotational constants A, B, C (GHz): 2.06572, 1.90543, 1.44431
Dipole moment mu (Debye): 2.594
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1026.9773
Zero-point vibrational energy (Hartree): 0.16951
Internal energy at 0 K (Hartree): -403.084674
Internal energy at 298.15 K (Hartree): -403.076054
Enthalpy at 298.15 K (Hartree): -403.07511
Free energy at 298.15 K (Hartree): -403.117092
Heat capacity at 298.15 K (cal/mol K): 34.461
Atomization energy at 0 K (kcal/mol): -1886.1834949431
Atomization energy at 298.15 K (kcal/mol): -1898.549814806
Atomization enthalpy at 298.15 K (kcal/mol): -1909.811718829
Atomization free energy at 298.15 K (kcal/mol): -1750.277595723