Molecule SMILES: C#CC1NC1CC1CO1
Rotational constants A, B, C (GHz): 4.02372, 0.81646, 0.72752
Dipole moment mu (Debye): 0.6517
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1536.4646
Zero-point vibrational energy (Hartree): 0.146195
Internal energy at 0 K (Hartree): -401.859195
Internal energy at 298.15 K (Hartree): -401.850196
Enthalpy at 298.15 K (Hartree): -401.849252
Free energy at 298.15 K (Hartree): -401.894005
Heat capacity at 298.15 K (cal/mol K): 32.927
Atomization energy at 0 K (kcal/mol): -1745.036013046
Atomization energy at 298.15 K (kcal/mol): -1755.38740151
Atomization enthalpy at 298.15 K (kcal/mol): -1765.463313523
Atomization free energy at 298.15 K (kcal/mol): -1624.002077126