Molecule SMILES: CC12NC1CC2(O)C#C
Rotational constants A, B, C (GHz): 2.45521, 1.51763, 1.33319
Dipole moment mu (Debye): 2.2635
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1056.7941
Zero-point vibrational energy (Hartree): 0.14509
Internal energy at 0 K (Hartree): -401.865435
Internal energy at 298.15 K (Hartree): -401.856335
Enthalpy at 298.15 K (Hartree): -401.85539
Free energy at 298.15 K (Hartree): -401.898564
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1748.951669206
Atomization energy at 298.15 K (kcal/mol): -1759.2396792611
Atomization enthalpy at 298.15 K (kcal/mol): -1769.314963765
Atomization free energy at 298.15 K (kcal/mol): -1626.8628906571