Molecule SMILES: N#CC1C2CCC1N2C
Rotational constants A, B, C (GHz): 3.86542, 1.26048, 1.19494
Dipole moment mu (Debye): 3.8584
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1095.8714
Zero-point vibrational energy (Hartree): 0.161613
Internal energy at 0 K (Hartree): -382.06036
Internal energy at 298.15 K (Hartree): -382.052592
Enthalpy at 298.15 K (Hartree): -382.051648
Free energy at 298.15 K (Hartree): -382.092361
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1858.997922536
Atomization energy at 298.15 K (kcal/mol): -1871.0103273231
Atomization enthalpy at 298.15 K (kcal/mol): -1881.679235341
Atomization free energy at 298.15 K (kcal/mol): -1729.463749702