Molecule SMILES: CC1=C(CCCN1)C=O
Rotational constants A, B, C (GHz): 2.30325, 1.4564, 0.92561
Dipole moment mu (Debye): 5.8921
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1269.0301
Zero-point vibrational energy (Hartree): 0.171908
Internal energy at 0 K (Hartree): -403.194571
Internal energy at 298.15 K (Hartree): -403.185321
Enthalpy at 298.15 K (Hartree): -403.184377
Free energy at 298.15 K (Hartree): -403.228951
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1955.1448515161
Atomization energy at 298.15 K (kcal/mol): -1967.1158407091
Atomization enthalpy at 298.15 K (kcal/mol): -1978.377744732
Atomization free energy at 298.15 K (kcal/mol): -1820.4701249541