Molecule SMILES: OC1(CC#C)CC2NC12
Rotational constants A, B, C (GHz): 4.01692, 1.09067, 1.03805
Dipole moment mu (Debye): 2.4278
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1193.7741
Zero-point vibrational energy (Hartree): 0.146088
Internal energy at 0 K (Hartree): -401.861662
Internal energy at 298.15 K (Hartree): -401.853058
Enthalpy at 298.15 K (Hartree): -401.852113
Free energy at 298.15 K (Hartree): -401.894724
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1746.5840777491
Atomization energy at 298.15 K (kcal/mol): -1757.1833322681
Atomization enthalpy at 298.15 K (kcal/mol): -1767.258616772
Atomization free energy at 298.15 K (kcal/mol): -1624.4532560971