Molecule SMILES: O=C1NC2(CC#C)CC12
Rotational constants A, B, C (GHz): 4.26487, 0.99784, 0.91175
Dipole moment mu (Debye): 3.5128
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1263.5179
Zero-point vibrational energy (Hartree): 0.123215
Internal energy at 0 K (Hartree): -400.707389
Internal energy at 298.15 K (Hartree): -400.699171
Enthalpy at 298.15 K (Hartree): -400.698227
Free energy at 298.15 K (Hartree): -400.740624
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1650.119001706
Atomization energy at 298.15 K (kcal/mol): -1659.183369211
Atomization enthalpy at 298.15 K (kcal/mol): -1668.073289214
Atomization free energy at 298.15 K (kcal/mol): -1541.4677008831