Molecule SMILES: CCN=C1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.65453, 0.94866, 0.79238
Dipole moment mu (Debye): 2.4764
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1456.3674
Zero-point vibrational energy (Hartree): 0.147276
Internal energy at 0 K (Hartree): -439.148943
Internal energy at 298.15 K (Hartree): -439.13997
Enthalpy at 298.15 K (Hartree): -439.139026
Free energy at 298.15 K (Hartree): -439.184674
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1790.179638015
Atomization energy at 298.15 K (kcal/mol): -1800.5467142041
Atomization enthalpy at 298.15 K (kcal/mol): -1810.622626217
Atomization free energy at 298.15 K (kcal/mol): -1669.467614212