Molecule SMILES: CCC1COC1=NC
Rotational constants A, B, C (GHz): 2.83531, 1.6328, 1.10487
Dipole moment mu (Debye): 1.9476
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1120.5859
Zero-point vibrational energy (Hartree): 0.164763
Internal energy at 0 K (Hartree): -365.06483
Internal energy at 298.15 K (Hartree): -365.055845
Enthalpy at 298.15 K (Hartree): -365.0549
Free energy at 298.15 K (Hartree): -365.098933
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1777.579257295
Atomization energy at 298.15 K (kcal/mol): -1788.82735612
Atomization enthalpy at 298.15 K (kcal/mol): -1799.496264138
Atomization free energy at 298.15 K (kcal/mol): -1651.857829145