Molecule SMILES: C#CC1C2N1CC21CC1
Rotational constants A, B, C (GHz): 4.7057, 0.99159, 0.91695
Dipole moment mu (Debye): 1.9948
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1302.0002
Zero-point vibrational energy (Hartree): 0.146692
Internal energy at 0 K (Hartree): -364.709689
Internal energy at 298.15 K (Hartree): -364.70159
Enthalpy at 298.15 K (Hartree): -364.700646
Free energy at 298.15 K (Hartree): -364.742171
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1787.895505255
Atomization energy at 298.15 K (kcal/mol): -1798.8122793281
Atomization enthalpy at 298.15 K (kcal/mol): -1808.888191341
Atomization free energy at 298.15 K (kcal/mol): -1665.656752055