Molecule SMILES: CCC1=C(CCN1)C=O
Rotational constants A, B, C (GHz): 2.08429, 1.36163, 0.88576
Dipole moment mu (Debye): 5.5914
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1344.4015
Zero-point vibrational energy (Hartree): 0.171506
Internal energy at 0 K (Hartree): -403.187697
Internal energy at 298.15 K (Hartree): -403.178343
Enthalpy at 298.15 K (Hartree): -403.177399
Free energy at 298.15 K (Hartree): -403.222433
Heat capacity at 298.15 K (cal/mol K): 33.956
Atomization energy at 0 K (kcal/mol): -1950.8313546501
Atomization energy at 298.15 K (kcal/mol): -1962.7370829071
Atomization enthalpy at 298.15 K (kcal/mol): -1973.99898693
Atomization free energy at 298.15 K (kcal/mol): -1816.3800212921