Molecule SMILES: CCCC1(C)COC=N1
Rotational constants A, B, C (GHz): 3.11727, 0.96502, 0.91567
Dipole moment mu (Debye): 1.2835
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1426.0628
Zero-point vibrational energy (Hartree): 0.194051
Internal energy at 0 K (Hartree): -404.376136
Internal energy at 298.15 K (Hartree): -404.366465
Enthalpy at 298.15 K (Hartree): -404.36552
Free energy at 298.15 K (Hartree): -404.411193
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -2068.735903187
Atomization energy at 298.15 K (kcal/mol): -2082.2198165791
Atomization enthalpy at 298.15 K (kcal/mol): -2094.667085103
Atomization free energy at 298.15 K (kcal/mol): -1921.1150384461