Molecule SMILES: CC1(CO1)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.70783, 1.21452, 1.01231
Dipole moment mu (Debye): 1.0314
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1168.1577
Zero-point vibrational energy (Hartree): 0.137159
Internal energy at 0 K (Hartree): -418.009382
Internal energy at 298.15 K (Hartree): -418.001397
Enthalpy at 298.15 K (Hartree): -418.000453
Free energy at 298.15 K (Hartree): -418.042432
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1690.6755358851
Atomization energy at 298.15 K (kcal/mol): -1700.774038222
Atomization enthalpy at 298.15 K (kcal/mol): -1710.25695423
Atomization free energy at 298.15 K (kcal/mol): -1574.9145580921