Molecule SMILES: CC1(CC#C)NC1C#C
Rotational constants A, B, C (GHz): 4.83062, 0.86054, 0.81917
Dipole moment mu (Debye): 1.5819
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1416.3695
Zero-point vibrational energy (Hartree): 0.144127
Internal energy at 0 K (Hartree): -364.72057
Internal energy at 298.15 K (Hartree): -364.710777
Enthalpy at 298.15 K (Hartree): -364.709833
Free energy at 298.15 K (Hartree): -364.755202
Heat capacity at 298.15 K (cal/mol K): 36.426
Atomization energy at 0 K (kcal/mol): -1794.7234306841
Atomization energy at 298.15 K (kcal/mol): -1804.5772045111
Atomization enthalpy at 298.15 K (kcal/mol): -1814.653116524
Atomization free energy at 298.15 K (kcal/mol): -1673.8338218341