Molecule SMILES: CC1(CO)CCOC=N1
Rotational constants A, B, C (GHz): 3.0097, 1.25366, 1.1131
Dipole moment mu (Debye): 2.8687
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1166.4171
Zero-point vibrational energy (Hartree): 0.17215
Internal energy at 0 K (Hartree): -440.302429
Internal energy at 298.15 K (Hartree): -440.29377
Enthalpy at 298.15 K (Hartree): -440.292825
Free energy at 298.15 K (Hartree): -440.335459
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1886.1508644751
Atomization energy at 298.15 K (kcal/mol): -1898.492083978
Atomization enthalpy at 298.15 K (kcal/mol): -1909.753360492
Atomization free energy at 298.15 K (kcal/mol): -1750.372977091