Molecule SMILES: CC1(O)CC2CN3C2C13
Rotational constants A, B, C (GHz): 2.93394, 1.54493, 1.53443
Dipole moment mu (Debye): 2.456
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 989.816
Zero-point vibrational energy (Hartree): 0.171819
Internal energy at 0 K (Hartree): -403.108662
Internal energy at 298.15 K (Hartree): -403.10084
Enthalpy at 298.15 K (Hartree): -403.099896
Free energy at 298.15 K (Hartree): -403.140328
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1901.236180835
Atomization energy at 298.15 K (kcal/mol): -1914.10325288
Atomization enthalpy at 298.15 K (kcal/mol): -1925.365156903
Atomization free energy at 298.15 K (kcal/mol): -1764.858394847