Molecule SMILES: CC12OCC1(N)C2C#N
Rotational constants A, B, C (GHz): 2.53481, 1.45171, 1.21485
Dipole moment mu (Debye): 4.4364
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1078.692
Zero-point vibrational energy (Hartree): 0.135028
Internal energy at 0 K (Hartree): -417.977246
Internal energy at 298.15 K (Hartree): -417.968422
Enthalpy at 298.15 K (Hartree): -417.967478
Free energy at 298.15 K (Hartree): -418.010365
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -1670.509906661
Atomization energy at 298.15 K (kcal/mol): -1680.081928947
Atomization enthalpy at 298.15 K (kcal/mol): -1689.564844955
Atomization free energy at 298.15 K (kcal/mol): -1554.7922269891