Molecule SMILES: CC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 4.51199, 2.36551, 1.91143
Dipole moment mu (Debye): 2.1557
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 718.4726
Zero-point vibrational energy (Hartree): 0.136575
Internal energy at 0 K (Hartree): -325.729335
Internal energy at 298.15 K (Hartree): -325.722286
Enthalpy at 298.15 K (Hartree): -325.721342
Free energy at 298.15 K (Hartree): -325.760247
Heat capacity at 298.15 K (cal/mol K): 26.119
Atomization energy at 0 K (kcal/mol): -1471.243796202
Atomization energy at 298.15 K (kcal/mol): -1481.04046671
Atomization enthalpy at 298.15 K (kcal/mol): -1489.931641731
Atomization free energy at 298.15 K (kcal/mol): -1366.01806701