Molecule SMILES: CN1C2C(O)CC12C#C
Rotational constants A, B, C (GHz): 3.15106, 1.25494, 1.05613
Dipole moment mu (Debye): 2.3619
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1169.7271
Zero-point vibrational energy (Hartree): 0.145434
Internal energy at 0 K (Hartree): -401.858542
Internal energy at 298.15 K (Hartree): -401.849545
Enthalpy at 298.15 K (Hartree): -401.848601
Free energy at 298.15 K (Hartree): -401.891751
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -1744.626249669
Atomization energy at 298.15 K (kcal/mol): -1754.978893151
Atomization enthalpy at 298.15 K (kcal/mol): -1765.054805164
Atomization free energy at 298.15 K (kcal/mol): -1622.58767184