Molecule SMILES: O=CNCC12CCC1O2
Rotational constants A, B, C (GHz): 4.1425, 0.91211, 0.83298
Dipole moment mu (Debye): 2.3983
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1388.2084
Zero-point vibrational energy (Hartree): 0.147396
Internal energy at 0 K (Hartree): -439.073105
Internal energy at 298.15 K (Hartree): -439.064459
Enthalpy at 298.15 K (Hartree): -439.063514
Free energy at 298.15 K (Hartree): -439.108028
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1742.590610473
Atomization energy at 298.15 K (kcal/mol): -1753.1628821051
Atomization enthalpy at 298.15 K (kcal/mol): -1763.238166609
Atomization free energy at 298.15 K (kcal/mol): -1621.371559398