Molecule SMILES: N#CC12CC1CCC2
Rotational constants A, B, C (GHz): 4.22529, 1.63273, 1.43154
Dipole moment mu (Debye): 4.4897
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 909.2038
Zero-point vibrational energy (Hartree): 0.144996
Internal energy at 0 K (Hartree): -326.752831
Internal energy at 298.15 K (Hartree): -326.745962
Enthalpy at 298.15 K (Hartree): -326.745018
Free energy at 298.15 K (Hartree): -326.78369
Heat capacity at 298.15 K (cal/mol K): 26.926
Atomization energy at 0 K (kcal/mol): -1718.815549481
Atomization energy at 298.15 K (kcal/mol): -1729.6149793711
Atomization enthalpy at 298.15 K (kcal/mol): -1739.098522888
Atomization free energy at 298.15 K (kcal/mol): -1604.685467579