Molecule SMILES: N#CC1C2CCC12
Rotational constants A, B, C (GHz): 5.12334, 2.34788, 2.1437
Dipole moment mu (Debye): 4.246
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 653.3466
Zero-point vibrational energy (Hartree): 0.115172
Internal energy at 0 K (Hartree): -287.426878
Internal energy at 298.15 K (Hartree): -287.42091
Enthalpy at 298.15 K (Hartree): -287.419966
Free energy at 298.15 K (Hartree): -287.456595
Heat capacity at 298.15 K (cal/mol K): 22.519
Atomization energy at 0 K (kcal/mol): -1418.467779266
Atomization energy at 298.15 K (kcal/mol): -1427.166309024
Atomization enthalpy at 298.15 K (kcal/mol): -1434.871492035
Atomization free energy at 298.15 K (kcal/mol): -1326.119162263