Molecule SMILES: N#CC1CC2C=CCN12
Rotational constants A, B, C (GHz): 2.59314, 1.73443, 1.39968
Dipole moment mu (Debye): 3.1475
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 970.2664
Zero-point vibrational energy (Hartree): 0.138424
Internal energy at 0 K (Hartree): -380.864965
Internal energy at 298.15 K (Hartree): -380.857697
Enthalpy at 298.15 K (Hartree): -380.856753
Free energy at 298.15 K (Hartree): -380.896951
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1736.728421395
Atomization energy at 298.15 K (kcal/mol): -1747.277475194
Atomization enthalpy at 298.15 K (kcal/mol): -1756.760391202
Atomization free energy at 298.15 K (kcal/mol): -1620.555797698