Molecule SMILES: CC#CC12CC1(O)CN2
Rotational constants A, B, C (GHz): 3.13215, 0.9671, 0.86535
Dipole moment mu (Debye): 1.1065
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1421.1037
Zero-point vibrational energy (Hartree): 0.145875
Internal energy at 0 K (Hartree): -401.872364
Internal energy at 298.15 K (Hartree): -401.862797
Enthalpy at 298.15 K (Hartree): -401.861853
Free energy at 298.15 K (Hartree): -401.90797
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1753.2996790671
Atomization energy at 298.15 K (kcal/mol): -1763.2946424191
Atomization enthalpy at 298.15 K (kcal/mol): -1773.370554432
Atomization free energy at 298.15 K (kcal/mol): -1632.7652403111