Molecule SMILES: O=C1OCC1NCC#C
Rotational constants A, B, C (GHz): 3.26829, 0.99709, 0.8989
Dipole moment mu (Debye): 4.1914
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1302.7344
Zero-point vibrational energy (Hartree): 0.123577
Internal energy at 0 K (Hartree): -437.852702
Internal energy at 298.15 K (Hartree): -437.843982
Enthalpy at 298.15 K (Hartree): -437.843038
Free energy at 298.15 K (Hartree): -437.887136
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1604.6283642601
Atomization energy at 298.15 K (kcal/mol): -1613.377094738
Atomization enthalpy at 298.15 K (kcal/mol): -1622.267014741
Atomization free energy at 298.15 K (kcal/mol): -1496.473423056