Molecule SMILES: N#CC1OCCC=C1
Rotational constants A, B, C (GHz): 4.54293, 1.55721, 1.26776
Dipole moment mu (Debye): 4.9495
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 937.089
Zero-point vibrational energy (Hartree): 0.120258
Internal energy at 0 K (Hartree): -362.673539
Internal energy at 298.15 K (Hartree): -362.66657
Enthalpy at 298.15 K (Hartree): -362.665625
Free energy at 298.15 K (Hartree): -362.704947
Heat capacity at 298.15 K (cal/mol K): 25.933
Atomization energy at 0 K (kcal/mol): -1532.725873004
Atomization energy at 298.15 K (kcal/mol): -1541.684818997
Atomization enthalpy at 298.15 K (kcal/mol): -1549.981742995
Atomization free energy at 298.15 K (kcal/mol): -1432.055231643