Molecule SMILES: C1OC11CN2C3CC2C13
Rotational constants A, B, C (GHz): 4.23285, 1.41186, 1.31547
Dipole moment mu (Debye): 1.8359
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1002.3113
Zero-point vibrational energy (Hartree): 0.14952
Internal energy at 0 K (Hartree): -401.862154
Internal energy at 298.15 K (Hartree): -401.855592
Enthalpy at 298.15 K (Hartree): -401.854647
Free energy at 298.15 K (Hartree): -401.892956
Heat capacity at 298.15 K (cal/mol K): 27.292
Atomization energy at 0 K (kcal/mol): -1746.892812177
Atomization energy at 298.15 K (kcal/mol): -1758.7734400741
Atomization enthalpy at 298.15 K (kcal/mol): -1768.848724578
Atomization free energy at 298.15 K (kcal/mol): -1623.3438201851