Molecule SMILES: CCN1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 2.6458, 1.50357, 1.22846
Dipole moment mu (Debye): 1.6577
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1086.2575
Zero-point vibrational energy (Hartree): 0.147188
Internal energy at 0 K (Hartree): -401.913819
Internal energy at 298.15 K (Hartree): -401.905703
Enthalpy at 298.15 K (Hartree): -401.904759
Free energy at 298.15 K (Hartree): -401.94664
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1779.313064662
Atomization energy at 298.15 K (kcal/mol): -1790.2185435731
Atomization enthalpy at 298.15 K (kcal/mol): -1800.294455586
Atomization free energy at 298.15 K (kcal/mol): -1657.031013341