Molecule SMILES: CC1(O)CCC11CN1
Rotational constants A, B, C (GHz): 2.77332, 2.02372, 1.73439
Dipole moment mu (Debye): 2.8023
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 879.9091
Zero-point vibrational energy (Hartree): 0.164661
Internal energy at 0 K (Hartree): -365.02804
Internal energy at 298.15 K (Hartree): -365.019742
Enthalpy at 298.15 K (Hartree): -365.018798
Free energy at 298.15 K (Hartree): -365.060169
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1754.493201185
Atomization energy at 298.15 K (kcal/mol): -1766.172398693
Atomization enthalpy at 298.15 K (kcal/mol): -1776.84193422
Atomization free energy at 298.15 K (kcal/mol): -1627.533070269