Molecule SMILES: N=C1OCC2CCC12
Rotational constants A, B, C (GHz): 3.27827, 2.31079, 1.59425
Dipole moment mu (Debye): 3.1259
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 826.2084
Zero-point vibrational energy (Hartree): 0.145025
Internal energy at 0 K (Hartree): -363.873994
Internal energy at 298.15 K (Hartree): -363.867355
Enthalpy at 298.15 K (Hartree): -363.866411
Free energy at 298.15 K (Hartree): -363.905022
Heat capacity at 298.15 K (cal/mol K): 25.69
Atomization energy at 0 K (kcal/mol): -1658.170569685
Atomization energy at 298.15 K (kcal/mol): -1669.113699136
Atomization enthalpy at 298.15 K (kcal/mol): -1678.597242653
Atomization free energy at 298.15 K (kcal/mol): -1543.890513132