Molecule SMILES: CC12CC1(O)C(N2)C#C
Rotational constants A, B, C (GHz): 2.92299, 1.28508, 1.07802
Dipole moment mu (Debye): 1.0449
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1171.9216
Zero-point vibrational energy (Hartree): 0.145341
Internal energy at 0 K (Hartree): -401.863299
Internal energy at 298.15 K (Hartree): -401.854181
Enthalpy at 298.15 K (Hartree): -401.853237
Free energy at 298.15 K (Hartree): -401.89666
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1747.6113099821
Atomization energy at 298.15 K (kcal/mol): -1757.888024875
Atomization enthalpy at 298.15 K (kcal/mol): -1767.963936888
Atomization free energy at 298.15 K (kcal/mol): -1625.668113521