Molecule SMILES: CC#CC1CNC(=O)O1
Rotational constants A, B, C (GHz): 4.65422, 0.80085, 0.72152
Dipole moment mu (Debye): 5.2701
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1548.8691
Zero-point vibrational energy (Hartree): 0.12443
Internal energy at 0 K (Hartree): -437.911167
Internal energy at 298.15 K (Hartree): -437.902253
Enthalpy at 298.15 K (Hartree): -437.901309
Free energy at 298.15 K (Hartree): -437.946727
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1641.315677945
Atomization energy at 298.15 K (kcal/mol): -1649.942671677
Atomization enthalpy at 298.15 K (kcal/mol): -1658.8325916801
Atomization free energy at 298.15 K (kcal/mol): -1533.8673118751