Molecule SMILES: CCCC1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.42289, 1.05084, 0.80068
Dipole moment mu (Debye): 2.6074
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1515.2144
Zero-point vibrational energy (Hartree): 0.193351
Internal energy at 0 K (Hartree): -404.365644
Internal energy at 298.15 K (Hartree): -404.355632
Enthalpy at 298.15 K (Hartree): -404.354688
Free energy at 298.15 K (Hartree): -404.401116
Heat capacity at 298.15 K (cal/mol K): 36.487
Atomization energy at 0 K (kcal/mol): -2062.152078759
Atomization energy at 298.15 K (kcal/mol): -2075.4220115821
Atomization enthalpy at 298.15 K (kcal/mol): -2087.869907615
Atomization free energy at 298.15 K (kcal/mol): -1914.7916302531