Molecule SMILES: O=C1NC2CC12CC#C
Rotational constants A, B, C (GHz): 2.97607, 1.26885, 1.02506
Dipole moment mu (Debye): 3.71
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1160.4183
Zero-point vibrational energy (Hartree): 0.123262
Internal energy at 0 K (Hartree): -400.704042
Internal energy at 298.15 K (Hartree): -400.695747
Enthalpy at 298.15 K (Hartree): -400.694802
Free energy at 298.15 K (Hartree): -400.73751
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1648.018729083
Atomization energy at 298.15 K (kcal/mol): -1657.034778395
Atomization enthalpy at 298.15 K (kcal/mol): -1665.924070889
Atomization free energy at 298.15 K (kcal/mol): -1539.513637857