Molecule SMILES: CC1(CN1)C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.11714, 1.18393, 0.98312
Dipole moment mu (Debye): 3.4232
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1237.1529
Zero-point vibrational energy (Hartree): 0.146107
Internal energy at 0 K (Hartree): -439.047497
Internal energy at 298.15 K (Hartree): -439.038498
Enthalpy at 298.15 K (Hartree): -439.037553
Free energy at 298.15 K (Hartree): -439.081933
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1726.5213600011
Atomization energy at 298.15 K (kcal/mol): -1736.872120956
Atomization enthalpy at 298.15 K (kcal/mol): -1746.94740546
Atomization free energy at 298.15 K (kcal/mol): -1604.996712043