Molecule SMILES: CCC1(CC1O)C(N)=O
Rotational constants A, B, C (GHz): 1.88907, 1.51205, 1.04321
Dipole moment mu (Debye): 2.2877
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1231.3696
Zero-point vibrational energy (Hartree): 0.169216
Internal energy at 0 K (Hartree): -440.308136
Internal energy at 298.15 K (Hartree): -440.297962
Enthalpy at 298.15 K (Hartree): -440.297018
Free energy at 298.15 K (Hartree): -440.343023
Heat capacity at 298.15 K (cal/mol K): 37.742
Atomization energy at 0 K (kcal/mol): -1889.7320583381
Atomization energy at 298.15 K (kcal/mol): -1901.122601706
Atomization enthalpy at 298.15 K (kcal/mol): -1912.384505729
Atomization free energy at 298.15 K (kcal/mol): -1755.1194551671