Molecule SMILES: O=C1C2NC2C1CC#C
Rotational constants A, B, C (GHz): 3.18759, 1.22182, 0.97201
Dipole moment mu (Debye): 4.0736
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1190.1223
Zero-point vibrational energy (Hartree): 0.122773
Internal energy at 0 K (Hartree): -400.676601
Internal energy at 298.15 K (Hartree): -400.66827
Enthalpy at 298.15 K (Hartree): -400.667326
Free energy at 298.15 K (Hartree): -400.710118
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1630.799254614
Atomization energy at 298.15 K (kcal/mol): -1639.792713602
Atomization enthalpy at 298.15 K (kcal/mol): -1648.682633605
Atomization free energy at 298.15 K (kcal/mol): -1522.324911329