Molecule SMILES: N=C1CC2CCC(O2)O1
Rotational constants A, B, C (GHz): 2.86046, 1.66785, 1.48146
Dipole moment mu (Debye): 2.7308
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 957.948
Zero-point vibrational energy (Hartree): 0.151336
Internal energy at 0 K (Hartree): -439.120222
Internal energy at 298.15 K (Hartree): -439.113249
Enthalpy at 298.15 K (Hartree): -439.112305
Free energy at 298.15 K (Hartree): -439.15185
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1772.1569520261
Atomization energy at 298.15 K (kcal/mol): -1783.7790462151
Atomization enthalpy at 298.15 K (kcal/mol): -1793.854958228
Atomization free energy at 298.15 K (kcal/mol): -1648.8702587961