Molecule SMILES: C#CC1OC2CNC12
Rotational constants A, B, C (GHz): 4.12525, 1.78642, 1.53415
Dipole moment mu (Debye): 2.6311
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 846.5764
Zero-point vibrational energy (Hartree): 0.118729
Internal energy at 0 K (Hartree): -362.566016
Internal energy at 298.15 K (Hartree): -362.559028
Enthalpy at 298.15 K (Hartree): -362.558083
Free energy at 298.15 K (Hartree): -362.597315
Heat capacity at 298.15 K (cal/mol K): 26.612
Atomization energy at 0 K (kcal/mol): -1465.254222797
Atomization energy at 298.15 K (kcal/mol): -1474.201246119
Atomization enthalpy at 298.15 K (kcal/mol): -1482.498170117
Atomization free energy at 298.15 K (kcal/mol): -1364.515182955