Molecule SMILES: CCC1NC1C(C)C#N
Rotational constants A, B, C (GHz): 2.57459, 1.10295, 0.86931
Dipole moment mu (Debye): 4.8806
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1421.3916
Zero-point vibrational energy (Hartree): 0.181897
Internal energy at 0 K (Hartree): -383.266258
Internal energy at 298.15 K (Hartree): -383.256091
Enthalpy at 298.15 K (Hartree): -383.255147
Free energy at 298.15 K (Hartree): -383.302183
Heat capacity at 298.15 K (cal/mol K): 36.517
Atomization energy at 0 K (kcal/mol): -1987.858150704
Atomization energy at 298.15 K (kcal/mol): -2000.1422668881
Atomization enthalpy at 298.15 K (kcal/mol): -2011.997166916
Atomization free energy at 298.15 K (kcal/mol): -1847.415361414