Molecule SMILES: OC1CNC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.12193, 1.21524, 0.98938
Dipole moment mu (Debye): 3.5532
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1183.451
Zero-point vibrational energy (Hartree): 0.123026
Internal energy at 0 K (Hartree): -437.825134
Internal energy at 298.15 K (Hartree): -437.816387
Enthalpy at 298.15 K (Hartree): -437.815442
Free energy at 298.15 K (Hartree): -437.859283
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1587.329196148
Atomization energy at 298.15 K (kcal/mol): -1596.0609838831
Atomization enthalpy at 298.15 K (kcal/mol): -1604.9502763771
Atomization free energy at 298.15 K (kcal/mol): -1478.9954148791