Molecule SMILES: N=C1OCC=C1C#C
Rotational constants A, B, C (GHz): 3.90835, 1.83313, 1.2577
Dipole moment mu (Debye): 3.2036
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 898.9612
Zero-point vibrational energy (Hartree): 0.095668
Internal energy at 0 K (Hartree): -361.452956
Internal energy at 298.15 K (Hartree): -361.446069
Enthalpy at 298.15 K (Hartree): -361.445125
Free energy at 298.15 K (Hartree): -361.484023
Heat capacity at 298.15 K (cal/mol K): 25.792
Atomization energy at 0 K (kcal/mol): -1394.650675171
Atomization energy at 298.15 K (kcal/mol): -1401.883971414
Atomization enthalpy at 298.15 K (kcal/mol): -1408.995530911
Atomization free energy at 298.15 K (kcal/mol): -1307.137015013