Molecule SMILES: CC12C(C#C)N1CC2O
Rotational constants A, B, C (GHz): 2.26148, 1.54735, 1.31951
Dipole moment mu (Debye): 1.8668
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1073.7239
Zero-point vibrational energy (Hartree): 0.145286
Internal energy at 0 K (Hartree): -401.864515
Internal energy at 298.15 K (Hartree): -401.855378
Enthalpy at 298.15 K (Hartree): -401.854434
Free energy at 298.15 K (Hartree): -401.897856
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1748.374360926
Atomization energy at 298.15 K (kcal/mol): -1758.639153148
Atomization enthalpy at 298.15 K (kcal/mol): -1768.715065161
Atomization free energy at 298.15 K (kcal/mol): -1626.4186142851