Molecule SMILES: CC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 5.00022, 2.04396, 1.83649
Dipole moment mu (Debye): 1.7202
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 746.9394
Zero-point vibrational energy (Hartree): 0.136634
Internal energy at 0 K (Hartree): -325.725688
Internal energy at 298.15 K (Hartree): -325.718688
Enthalpy at 298.15 K (Hartree): -325.717744
Free energy at 298.15 K (Hartree): -325.756565
Heat capacity at 298.15 K (cal/mol K): 26.101
Atomization energy at 0 K (kcal/mol): -1468.955270879
Atomization energy at 298.15 K (kcal/mol): -1478.782689328
Atomization enthalpy at 298.15 K (kcal/mol): -1487.673864349
Atomization free energy at 298.15 K (kcal/mol): -1363.7075788721