Molecule SMILES: CN1CC(C1)C#CC#C
Rotational constants A, B, C (GHz): 6.16877, 0.60103, 0.59893
Dipole moment mu (Debye): 0.9013
Isotropic polarizability alpha (Bohr^3): 97.86
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1876.351
Zero-point vibrational energy (Hartree): 0.146009
Internal energy at 0 K (Hartree): -364.732375
Internal energy at 298.15 K (Hartree): -364.723087
Enthalpy at 298.15 K (Hartree): -364.722143
Free energy at 298.15 K (Hartree): -364.766878
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1802.131174429
Atomization energy at 298.15 K (kcal/mol): -1812.3018403011
Atomization enthalpy at 298.15 K (kcal/mol): -1822.377752314
Atomization free energy at 298.15 K (kcal/mol): -1681.160616918