Molecule SMILES: C1CC11OC2=NCCC12
Rotational constants A, B, C (GHz): 3.97007, 1.33089, 1.13867
Dipole moment mu (Debye): 3.6844
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1099.9992
Zero-point vibrational energy (Hartree): 0.14894
Internal energy at 0 K (Hartree): -401.908729
Internal energy at 298.15 K (Hartree): -401.901463
Enthalpy at 298.15 K (Hartree): -401.900519
Free energy at 298.15 K (Hartree): -401.94033
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1776.119043852
Atomization energy at 298.15 K (kcal/mol): -1787.557905413
Atomization enthalpy at 298.15 K (kcal/mol): -1797.633817426
Atomization free energy at 298.15 K (kcal/mol): -1653.071431551