Molecule SMILES: C1NC1C12CCC1O2
Rotational constants A, B, C (GHz): 4.63993, 1.5456, 1.39706
Dipole moment mu (Debye): 1.549
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 931.7575
Zero-point vibrational energy (Hartree): 0.14281
Internal energy at 0 K (Hartree): -363.793856
Internal energy at 298.15 K (Hartree): -363.786754
Enthalpy at 298.15 K (Hartree): -363.78581
Free energy at 298.15 K (Hartree): -363.82546
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1607.883253443
Atomization energy at 298.15 K (kcal/mol): -1618.535846227
Atomization enthalpy at 298.15 K (kcal/mol): -1628.019389744
Atomization free energy at 298.15 K (kcal/mol): -1493.964642074