Molecule SMILES: CC1(CO)CCOC1=N
Rotational constants A, B, C (GHz): 2.50612, 1.48225, 1.19393
Dipole moment mu (Debye): 3.7606
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1114.8209
Zero-point vibrational energy (Hartree): 0.172072
Internal energy at 0 K (Hartree): -440.314006
Internal energy at 298.15 K (Hartree): -440.30524
Enthalpy at 298.15 K (Hartree): -440.304296
Free energy at 298.15 K (Hartree): -440.347112
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1893.4155361681
Atomization energy at 298.15 K (kcal/mol): -1905.6896122081
Atomization enthalpy at 298.15 K (kcal/mol): -1916.951516231
Atomization free energy at 298.15 K (kcal/mol): -1757.685339468