Molecule SMILES: C1CC23COC2CN13
Rotational constants A, B, C (GHz): 4.01692, 2.23288, 1.74226
Dipole moment mu (Debye): 2.2961
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 781.5962
Zero-point vibrational energy (Hartree): 0.143791
Internal energy at 0 K (Hartree): -363.785461
Internal energy at 298.15 K (Hartree): -363.779143
Enthalpy at 298.15 K (Hartree): -363.778198
Free energy at 298.15 K (Hartree): -363.815746
Heat capacity at 298.15 K (cal/mol K): 25.2
Atomization energy at 0 K (kcal/mol): -1602.6153153881
Atomization energy at 298.15 K (kcal/mol): -1613.759875228
Atomization enthalpy at 298.15 K (kcal/mol): -1623.242791236
Atomization free energy at 298.15 K (kcal/mol): -1487.869019648