Molecule SMILES: CCCCC1COC=N1
Rotational constants A, B, C (GHz): 5.11103, 0.65024, 0.60826
Dipole moment mu (Debye): 1.3988
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1885.9451
Zero-point vibrational energy (Hartree): 0.194813
Internal energy at 0 K (Hartree): -404.373858
Internal energy at 298.15 K (Hartree): -404.364182
Enthalpy at 298.15 K (Hartree): -404.363238
Free energy at 298.15 K (Hartree): -404.409842
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -2067.3064376851
Atomization energy at 298.15 K (kcal/mol): -2080.7872135321
Atomization enthalpy at 298.15 K (kcal/mol): -2093.235109565
Atomization free energy at 298.15 K (kcal/mol): -1920.2672737871