Molecule SMILES: C1CC1(CO)N2CC2
Rotational constants A, B, C (GHz): 3.80021, 1.53315, 1.2835
Dipole moment mu (Debye): 1.0947
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1001.5534
Zero-point vibrational energy (Hartree): 0.164714
Internal energy at 0 K (Hartree): -365.003407
Internal energy at 298.15 K (Hartree): -364.99508
Enthalpy at 298.15 K (Hartree): -364.994136
Free energy at 298.15 K (Hartree): -365.036047
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1739.035771988
Atomization energy at 298.15 K (kcal/mol): -1750.696771735
Atomization enthalpy at 298.15 K (kcal/mol): -1761.366307262
Atomization free energy at 298.15 K (kcal/mol): -1612.396298171