Molecule SMILES: C1NC11CC2CC1O2
Rotational constants A, B, C (GHz): 4.31468, 1.87312, 1.83891
Dipole moment mu (Debye): 1.0006
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 795.3858
Zero-point vibrational energy (Hartree): 0.144666
Internal energy at 0 K (Hartree): -363.807478
Internal energy at 298.15 K (Hartree): -363.80129
Enthalpy at 298.15 K (Hartree): -363.800346
Free energy at 298.15 K (Hartree): -363.837553
Heat capacity at 298.15 K (cal/mol K): 25.383
Atomization energy at 0 K (kcal/mol): -1616.431181041
Atomization energy at 298.15 K (kcal/mol): -1627.657317051
Atomization enthalpy at 298.15 K (kcal/mol): -1637.140860568
Atomization free energy at 298.15 K (kcal/mol): -1501.553108411