Molecule SMILES: O=C1NC2CC2(N1)C#C
Rotational constants A, B, C (GHz): 3.73599, 1.26132, 1.0742
Dipole moment mu (Debye): 3.6972
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1094.3366
Zero-point vibrational energy (Hartree): 0.113007
Internal energy at 0 K (Hartree): -416.80213
Internal energy at 298.15 K (Hartree): -416.794355
Enthalpy at 298.15 K (Hartree): -416.793411
Free energy at 298.15 K (Hartree): -416.834182
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1560.965660531
Atomization energy at 298.15 K (kcal/mol): -1569.41883427
Atomization enthalpy at 298.15 K (kcal/mol): -1577.715758268
Atomization free energy at 298.15 K (kcal/mol): -1457.949390528