Molecule SMILES: C1CC1C12COCC1N2
Rotational constants A, B, C (GHz): 3.99415, 1.18883, 1.06218
Dipole moment mu (Debye): 1.1585
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1186.4312
Zero-point vibrational energy (Hartree): 0.173248
Internal energy at 0 K (Hartree): -403.114979
Internal energy at 298.15 K (Hartree): -403.107187
Enthalpy at 298.15 K (Hartree): -403.106243
Free energy at 298.15 K (Hartree): -403.147425
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1905.2001551881
Atomization energy at 298.15 K (kcal/mol): -1918.0860525031
Atomization enthalpy at 298.15 K (kcal/mol): -1929.347956526
Atomization free energy at 298.15 K (kcal/mol): -1769.3118262201