Molecule SMILES: NC1(C#N)C2CC2C1O
Rotational constants A, B, C (GHz): 2.5308, 1.46133, 1.32186
Dipole moment mu (Debye): 4.7996
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1038.12
Zero-point vibrational energy (Hartree): 0.135805
Internal energy at 0 K (Hartree): -417.97679
Internal energy at 298.15 K (Hartree): -417.968008
Enthalpy at 298.15 K (Hartree): -417.967064
Free energy at 298.15 K (Hartree): -418.009974
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -1670.223762557
Atomization energy at 298.15 K (kcal/mol): -1679.822140221
Atomization enthalpy at 298.15 K (kcal/mol): -1689.305056229
Atomization free energy at 298.15 K (kcal/mol): -1554.54687097