Molecule SMILES: CC12COC3CC1N2C3
Rotational constants A, B, C (GHz): 2.80032, 1.82529, 1.55436
Dipole moment mu (Debye): 0.7839
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 956.0932
Zero-point vibrational energy (Hartree): 0.17376
Internal energy at 0 K (Hartree): -403.146015
Internal energy at 298.15 K (Hartree): -403.138717
Enthalpy at 298.15 K (Hartree): -403.137773
Free energy at 298.15 K (Hartree): -403.177277
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1924.675524512
Atomization energy at 298.15 K (kcal/mol): -1937.871411273
Atomization enthalpy at 298.15 K (kcal/mol): -1949.133315296
Atomization free energy at 298.15 K (kcal/mol): -1788.044224888