Molecule SMILES: CCCC1(C)COC1=N
Rotational constants A, B, C (GHz): 2.496, 1.05832, 0.96998
Dipole moment mu (Debye): 2.2921
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1390.7823
Zero-point vibrational energy (Hartree): 0.193238
Internal energy at 0 K (Hartree): -404.36101
Internal energy at 298.15 K (Hartree): -404.35099
Enthalpy at 298.15 K (Hartree): -404.350046
Free energy at 298.15 K (Hartree): -404.396172
Heat capacity at 298.15 K (cal/mol K): 36.74
Atomization energy at 0 K (kcal/mol): -2059.2442020531
Atomization energy at 298.15 K (kcal/mol): -2072.5091148041
Atomization enthalpy at 298.15 K (kcal/mol): -2084.957010837
Atomization free energy at 298.15 K (kcal/mol): -1911.6892257571