Molecule SMILES: CCC1(CN1)C(=O)C=O
Rotational constants A, B, C (GHz): 1.84493, 1.51338, 1.30861
Dipole moment mu (Debye): 2.3863
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1125.905
Zero-point vibrational energy (Hartree): 0.144606
Internal energy at 0 K (Hartree): -439.071299
Internal energy at 298.15 K (Hartree): -439.061472
Enthalpy at 298.15 K (Hartree): -439.060528
Free energy at 298.15 K (Hartree): -439.107057
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -1741.4573292191
Atomization energy at 298.15 K (kcal/mol): -1751.288512722
Atomization enthalpy at 298.15 K (kcal/mol): -1761.364424735
Atomization free energy at 298.15 K (kcal/mol): -1620.762248159