Molecule SMILES: N#CC1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.90082, 1.14704, 0.9664
Dipole moment mu (Debye): 4.4092
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1209.8368
Zero-point vibrational energy (Hartree): 0.15013
Internal energy at 0 K (Hartree): -364.82808
Internal energy at 298.15 K (Hartree): -364.820439
Enthalpy at 298.15 K (Hartree): -364.819495
Free energy at 298.15 K (Hartree): -364.860358
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1862.186923274
Atomization energy at 298.15 K (kcal/mol): -1873.3910964691
Atomization enthalpy at 298.15 K (kcal/mol): -1883.467008482
Atomization free energy at 298.15 K (kcal/mol): -1739.820158238