Molecule SMILES: CC1(CN1CCCO)C
Rotational constants A, B, C (GHz): 4.33627, 0.61252, 0.58738
Dipole moment mu (Debye): 2.2094
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1993.6511
Zero-point vibrational energy (Hartree): 0.214568
Internal energy at 0 K (Hartree): -405.520526
Internal energy at 298.15 K (Hartree): -405.509284
Enthalpy at 298.15 K (Hartree): -405.50834
Free energy at 298.15 K (Hartree): -405.557551
Heat capacity at 298.15 K (cal/mol K): 40.466
Atomization energy at 0 K (kcal/mol): -2158.9993077831
Atomization energy at 298.15 K (kcal/mol): -2173.274510024
Atomization enthalpy at 298.15 K (kcal/mol): -2186.908398067
Atomization free energy at 298.15 K (kcal/mol): -1999.242418982