Molecule SMILES: CN1C2CC(CO)C12C
Rotational constants A, B, C (GHz): 2.27397, 1.24636, 1.11496
Dipole moment mu (Debye): 1.3042
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1258.0488
Zero-point vibrational energy (Hartree): 0.192738
Internal energy at 0 K (Hartree): -404.295854
Internal energy at 298.15 K (Hartree): -404.285984
Enthalpy at 298.15 K (Hartree): -404.28504
Free energy at 298.15 K (Hartree): -404.330285
Heat capacity at 298.15 K (cal/mol K): 36.973
Atomization energy at 0 K (kcal/mol): -2018.3582256491
Atomization energy at 298.15 K (kcal/mol): -2031.71726475
Atomization enthalpy at 298.15 K (kcal/mol): -2044.165160783
Atomization free energy at 298.15 K (kcal/mol): -1870.344540274