Molecule SMILES: C#CC1C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.21785, 1.5283, 1.45309
Dipole moment mu (Debye): 1.7534
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 918.9203
Zero-point vibrational energy (Hartree): 0.125103
Internal energy at 0 K (Hartree): -363.475359
Internal energy at 298.15 K (Hartree): -363.468855
Enthalpy at 298.15 K (Hartree): -363.467911
Free energy at 298.15 K (Hartree): -363.506101
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1641.1939411991
Atomization energy at 298.15 K (kcal/mol): -1651.3344866391
Atomization enthalpy at 298.15 K (kcal/mol): -1660.224406642
Atomization free energy at 298.15 K (kcal/mol): -1531.2342841111