Molecule SMILES: OC1C2C3CC1(C#N)N23
Rotational constants A, B, C (GHz): 2.67986, 1.66852, 1.33001
Dipole moment mu (Debye): 3.657
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 962.6855
Zero-point vibrational energy (Hartree): 0.113676
Internal energy at 0 K (Hartree): -416.756986
Internal energy at 298.15 K (Hartree): -416.749739
Enthalpy at 298.15 K (Hartree): -416.748795
Free energy at 298.15 K (Hartree): -416.788583
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1532.6373942351
Atomization energy at 298.15 K (kcal/mol): -1541.421892726
Atomization enthalpy at 298.15 K (kcal/mol): -1549.718816724
Atomization free energy at 298.15 K (kcal/mol): -1429.3356076371