Molecule SMILES: N#CC12CC1CC2
Rotational constants A, B, C (GHz): 5.82002, 2.1466, 1.85763
Dipole moment mu (Debye): 4.3164
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 698.6424
Zero-point vibrational energy (Hartree): 0.115034
Internal energy at 0 K (Hartree): -287.430903
Internal energy at 298.15 K (Hartree): -287.424845
Enthalpy at 298.15 K (Hartree): -287.423901
Free energy at 298.15 K (Hartree): -287.460649
Heat capacity at 298.15 K (cal/mol K): 22.927
Atomization energy at 0 K (kcal/mol): -1420.993502991
Atomization energy at 298.15 K (kcal/mol): -1429.635556939
Atomization enthalpy at 298.15 K (kcal/mol): -1437.34073995
Atomization free energy at 298.15 K (kcal/mol): -1328.663083749