Molecule SMILES: CC1(O)CCCOC1=N
Rotational constants A, B, C (GHz): 2.19643, 1.69282, 1.30282
Dipole moment mu (Debye): 3.2408
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1073.1782
Zero-point vibrational energy (Hartree): 0.171602
Internal energy at 0 K (Hartree): -440.309977
Internal energy at 298.15 K (Hartree): -440.301243
Enthalpy at 298.15 K (Hartree): -440.300299
Free energy at 298.15 K (Hartree): -440.343102
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1890.8873024071
Atomization energy at 298.15 K (kcal/mol): -1903.181458735
Atomization enthalpy at 298.15 K (kcal/mol): -1914.443362758
Atomization free energy at 298.15 K (kcal/mol): -1755.169028378