Molecule SMILES: CCC1CCCOC1=N
Rotational constants A, B, C (GHz): 2.71134, 1.27034, 0.93734
Dipole moment mu (Debye): 2.9325
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1319.2601
Zero-point vibrational energy (Hartree): 0.195873
Internal energy at 0 K (Hartree): -404.378988
Internal energy at 298.15 K (Hartree): -404.369941
Enthalpy at 298.15 K (Hartree): -404.368997
Free energy at 298.15 K (Hartree): -404.412882
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -2070.5255588551
Atomization energy at 298.15 K (kcal/mol): -2084.4010378631
Atomization enthalpy at 298.15 K (kcal/mol): -2096.848933896
Atomization free energy at 298.15 K (kcal/mol): -1922.1749011471