Molecule SMILES: CCC12OC1CC21CN1
Rotational constants A, B, C (GHz): 2.13684, 1.67122, 1.21974
Dipole moment mu (Debye): 1.6007
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1121.6829
Zero-point vibrational energy (Hartree): 0.17015
Internal energy at 0 K (Hartree): -403.08375
Internal energy at 298.15 K (Hartree): -403.075032
Enthalpy at 298.15 K (Hartree): -403.074088
Free energy at 298.15 K (Hartree): -403.11709
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1885.6036766271
Atomization energy at 298.15 K (kcal/mol): -1897.9085006081
Atomization enthalpy at 298.15 K (kcal/mol): -1909.170404631
Atomization free energy at 298.15 K (kcal/mol): -1750.276340705