Molecule SMILES: C1CC2C1N2C1COC1
Rotational constants A, B, C (GHz): 4.07915, 1.06005, 1.00217
Dipole moment mu (Debye): 2.8433
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1253.4193
Zero-point vibrational energy (Hartree): 0.171953
Internal energy at 0 K (Hartree): -403.068722
Internal energy at 298.15 K (Hartree): -403.060723
Enthalpy at 298.15 K (Hartree): -403.059779
Free energy at 298.15 K (Hartree): -403.102577
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1876.173471375
Atomization energy at 298.15 K (kcal/mol): -1888.9294743271
Atomization enthalpy at 298.15 K (kcal/mol): -1900.19137835
Atomization free energy at 298.15 K (kcal/mol): -1741.169302588