Molecule SMILES: CC1(CN1)C(=O)CCO
Rotational constants A, B, C (GHz): 3.14659, 0.91247, 0.76148
Dipole moment mu (Debye): 1.6012
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1522.0969
Zero-point vibrational energy (Hartree): 0.16852
Internal energy at 0 K (Hartree): -440.273563
Internal energy at 298.15 K (Hartree): -440.263279
Enthalpy at 298.15 K (Hartree): -440.262335
Free energy at 298.15 K (Hartree): -440.309801
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -1868.0371896811
Atomization energy at 298.15 K (kcal/mol): -1879.3587070591
Atomization enthalpy at 298.15 K (kcal/mol): -1890.620611082
Atomization free energy at 298.15 K (kcal/mol): -1734.272351169