Molecule SMILES: CCC12CN1C1COC21
Rotational constants A, B, C (GHz): 3.37497, 1.30261, 1.15207
Dipole moment mu (Debye): 0.5041
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1151.8973
Zero-point vibrational energy (Hartree): 0.171266
Internal energy at 0 K (Hartree): -403.071642
Internal energy at 298.15 K (Hartree): -403.063547
Enthalpy at 298.15 K (Hartree): -403.062603
Free energy at 298.15 K (Hartree): -403.104382
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1878.005797655
Atomization energy at 298.15 K (kcal/mol): -1890.7015597431
Atomization enthalpy at 298.15 K (kcal/mol): -1901.963463766
Atomization free energy at 298.15 K (kcal/mol): -1742.301956333