Molecule SMILES: CC12NCC1OC2C#C
Rotational constants A, B, C (GHz): 2.4748, 1.47263, 1.33313
Dipole moment mu (Debye): 2.816
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1069.3892
Zero-point vibrational energy (Hartree): 0.146166
Internal energy at 0 K (Hartree): -401.863272
Internal energy at 298.15 K (Hartree): -401.854702
Enthalpy at 298.15 K (Hartree): -401.853757
Free energy at 298.15 K (Hartree): -401.896317
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1747.594367239
Atomization energy at 298.15 K (kcal/mol): -1758.214957064
Atomization enthalpy at 298.15 K (kcal/mol): -1768.290241568
Atomization free energy at 298.15 K (kcal/mol): -1625.452877934