Molecule SMILES: CCc1conc1CO
Rotational constants A, B, C (GHz): 1.96911, 1.62392, 0.98851
Dipole moment mu (Debye): 1.9692
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1208.6765
Zero-point vibrational energy (Hartree): 0.147752
Internal energy at 0 K (Hartree): -439.082282
Internal energy at 298.15 K (Hartree): -439.073383
Enthalpy at 298.15 K (Hartree): -439.072439
Free energy at 298.15 K (Hartree): -439.116398
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1748.3492605661
Atomization energy at 298.15 K (kcal/mol): -1758.762772421
Atomization enthalpy at 298.15 K (kcal/mol): -1768.838684434
Atomization free energy at 298.15 K (kcal/mol): -1626.6238097281