Molecule SMILES: CC1(O)CN2C3CC3C12
Rotational constants A, B, C (GHz): 3.16178, 1.48019, 1.32427
Dipole moment mu (Debye): 2.2525
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1043.3631
Zero-point vibrational energy (Hartree): 0.170719
Internal energy at 0 K (Hartree): -403.069912
Internal energy at 298.15 K (Hartree): -403.061861
Enthalpy at 298.15 K (Hartree): -403.060917
Free energy at 298.15 K (Hartree): -403.101791
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -1876.920207085
Atomization energy at 298.15 K (kcal/mol): -1889.643579569
Atomization enthalpy at 298.15 K (kcal/mol): -1900.905483592
Atomization free energy at 298.15 K (kcal/mol): -1740.676080514