Molecule SMILES: N#CC1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.3065, 1.49751, 1.39181
Dipole moment mu (Debye): 2.8999
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 954.9971
Zero-point vibrational energy (Hartree): 0.127214
Internal energy at 0 K (Hartree): -400.76063
Internal energy at 298.15 K (Hartree): -400.753912
Enthalpy at 298.15 K (Hartree): -400.752967
Free energy at 298.15 K (Hartree): -400.79181
Heat capacity at 298.15 K (cal/mol K): 26.796
Atomization energy at 0 K (kcal/mol): -1683.528208375
Atomization energy at 298.15 K (kcal/mol): -1693.5338393801
Atomization enthalpy at 298.15 K (kcal/mol): -1702.423131874
Atomization free energy at 298.15 K (kcal/mol): -1573.587376557