Molecule SMILES: C#CC1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 3.4108, 1.39221, 1.31899
Dipole moment mu (Debye): 0.265
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1027.6148
Zero-point vibrational energy (Hartree): 0.148812
Internal energy at 0 K (Hartree): -401.863811
Internal energy at 298.15 K (Hartree): -401.856307
Enthalpy at 298.15 K (Hartree): -401.855363
Free energy at 298.15 K (Hartree): -401.895707
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1747.93259459
Atomization energy at 298.15 K (kcal/mol): -1759.2221090091
Atomization enthalpy at 298.15 K (kcal/mol): -1769.298021022
Atomization free energy at 298.15 K (kcal/mol): -1625.0700974441