Molecule SMILES: O=C1NC2(CNC12)C#C
Rotational constants A, B, C (GHz): 2.94068, 1.43381, 1.12002
Dipole moment mu (Debye): 4.2015
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1066.1159
Zero-point vibrational energy (Hartree): 0.112299
Internal energy at 0 K (Hartree): -416.753649
Internal energy at 298.15 K (Hartree): -416.745775
Enthalpy at 298.15 K (Hartree): -416.74483
Free energy at 298.15 K (Hartree): -416.786019
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1530.543396702
Atomization energy at 298.15 K (kcal/mol): -1538.93444705
Atomization enthalpy at 298.15 K (kcal/mol): -1547.230743539
Atomization free energy at 298.15 K (kcal/mol): -1427.7266745611