Molecule SMILES: CC1(C)CCCOC1=N
Rotational constants A, B, C (GHz): 2.15996, 1.68689, 1.23234
Dipole moment mu (Debye): 2.8905
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1134.3392
Zero-point vibrational energy (Hartree): 0.195099
Internal energy at 0 K (Hartree): -404.379682
Internal energy at 298.15 K (Hartree): -404.370558
Enthalpy at 298.15 K (Hartree): -404.369614
Free energy at 298.15 K (Hartree): -404.41309
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -2070.9610501011
Atomization energy at 298.15 K (kcal/mol): -2084.7882109161
Atomization enthalpy at 298.15 K (kcal/mol): -2097.236106949
Atomization free energy at 298.15 K (kcal/mol): -1922.3054230191