Molecule SMILES: CNC1(C#C)C2CC1O2
Rotational constants A, B, C (GHz): 2.32414, 1.74777, 1.17671
Dipole moment mu (Debye): 2.0668
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1079.6621
Zero-point vibrational energy (Hartree): 0.145941
Internal energy at 0 K (Hartree): -401.821573
Internal energy at 298.15 K (Hartree): -401.812984
Enthalpy at 298.15 K (Hartree): -401.81204
Free energy at 298.15 K (Hartree): -401.854605
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -1721.427869448
Atomization energy at 298.15 K (kcal/mol): -1732.036536602
Atomization enthalpy at 298.15 K (kcal/mol): -1742.112448615
Atomization free energy at 298.15 K (kcal/mol): -1599.278222526