Molecule SMILES: N#CC12CC(C1)CC2
Rotational constants A, B, C (GHz): 4.4855, 1.67761, 1.52803
Dipole moment mu (Debye): 4.33
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.3017
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 869.8037
Zero-point vibrational energy (Hartree): 0.145558
Internal energy at 0 K (Hartree): -326.74046
Internal energy at 298.15 K (Hartree): -326.734002
Enthalpy at 298.15 K (Hartree): -326.733057
Free energy at 298.15 K (Hartree): -326.770857
Heat capacity at 298.15 K (cal/mol K): 25.961
Atomization energy at 0 K (kcal/mol): -1711.052635642
Atomization energy at 298.15 K (kcal/mol): -1722.109971731
Atomization enthalpy at 298.15 K (kcal/mol): -1731.592887739
Atomization free energy at 298.15 K (kcal/mol): -1596.632644582