Molecule SMILES: N#CC1C2CCCN12
Rotational constants A, B, C (GHz): 3.28139, 2.01126, 1.83584
Dipole moment mu (Debye): 3.1795
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 798.641
Zero-point vibrational energy (Hartree): 0.133259
Internal energy at 0 K (Hartree): -342.782939
Internal energy at 298.15 K (Hartree): -342.776188
Enthalpy at 298.15 K (Hartree): -342.775244
Free energy at 298.15 K (Hartree): -342.813869
Heat capacity at 298.15 K (cal/mol K): 25.699
Atomization energy at 0 K (kcal/mol): -1589.104419109
Atomization energy at 298.15 K (kcal/mol): -1599.088714808
Atomization enthalpy at 298.15 K (kcal/mol): -1607.97926232
Atomization free energy at 298.15 K (kcal/mol): -1481.396264313