Molecule SMILES: CC12CC1OC(=N2)C#C
Rotational constants A, B, C (GHz): 4.21856, 1.17162, 1.0222
Dipole moment mu (Debye): 1.1945
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1171.4721
Zero-point vibrational energy (Hartree): 0.123071
Internal energy at 0 K (Hartree): -400.714943
Internal energy at 298.15 K (Hartree): -400.706933
Enthalpy at 298.15 K (Hartree): -400.705989
Free energy at 298.15 K (Hartree): -400.74724
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1654.8592046921
Atomization energy at 298.15 K (kcal/mol): -1664.054094069
Atomization enthalpy at 298.15 K (kcal/mol): -1672.944014072
Atomization free energy at 298.15 K (kcal/mol): -1545.619300427