Molecule SMILES: OC1CC2(CC#C)NC12
Rotational constants A, B, C (GHz): 4.28382, 0.93588, 0.90454
Dipole moment mu (Debye): 2.5708
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1323.7226
Zero-point vibrational energy (Hartree): 0.146703
Internal energy at 0 K (Hartree): -401.866174
Internal energy at 298.15 K (Hartree): -401.857537
Enthalpy at 298.15 K (Hartree): -401.856593
Free energy at 298.15 K (Hartree): -401.899788
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -1749.4153983571
Atomization energy at 298.15 K (kcal/mol): -1759.993945079
Atomization enthalpy at 298.15 K (kcal/mol): -1770.069857092
Atomization free energy at 298.15 K (kcal/mol): -1627.630961673