Molecule SMILES: CC12C3CC1(C3)OC2=N
Rotational constants A, B, C (GHz): 2.88499, 1.75228, 1.44373
Dipole moment mu (Debye): 2.4964
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 961.8693
Zero-point vibrational energy (Hartree): 0.147259
Internal energy at 0 K (Hartree): -401.820777
Internal energy at 298.15 K (Hartree): -401.813323
Enthalpy at 298.15 K (Hartree): -401.812379
Free energy at 298.15 K (Hartree): -401.852178
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1720.9283722841
Atomization energy at 298.15 K (kcal/mol): -1732.2492621531
Atomization enthalpy at 298.15 K (kcal/mol): -1742.325174166
Atomization free energy at 298.15 K (kcal/mol): -1597.7552581831