Molecule SMILES: CC12CC(O)(C#C)C1N2
Rotational constants A, B, C (GHz): 3.20812, 1.26353, 1.09257
Dipole moment mu (Debye): 2.1146
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1159.3201
Zero-point vibrational energy (Hartree): 0.145151
Internal energy at 0 K (Hartree): -401.872152
Internal energy at 298.15 K (Hartree): -401.863107
Enthalpy at 298.15 K (Hartree): -401.862163
Free energy at 298.15 K (Hartree): -401.905377
Heat capacity at 298.15 K (cal/mol K): 34.834
Atomization energy at 0 K (kcal/mol): -1753.1666471591
Atomization energy at 298.15 K (kcal/mol): -1763.4891702091
Atomization enthalpy at 298.15 K (kcal/mol): -1773.565082222
Atomization free energy at 298.15 K (kcal/mol): -1631.138109474