Molecule SMILES: N#CC1C=C2CC3C1C23
Rotational constants A, B, C (GHz): 3.82735, 1.34829, 1.28724
Dipole moment mu (Debye): 3.9854
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1005.4022
Zero-point vibrational energy (Hartree): 0.125527
Internal energy at 0 K (Hartree): -363.520065
Internal energy at 298.15 K (Hartree): -363.513289
Enthalpy at 298.15 K (Hartree): -363.512345
Free energy at 298.15 K (Hartree): -363.551285
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1669.247358553
Atomization energy at 298.15 K (kcal/mol): -1679.217221545
Atomization enthalpy at 298.15 K (kcal/mol): -1688.107141548
Atomization free energy at 298.15 K (kcal/mol): -1559.587650767