Molecule SMILES: Cc1coc(c1C)NC
Rotational constants A, B, C (GHz): 3.05963, 1.20799, 0.89715
Dipole moment mu (Debye): 1.4247
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1342.976
Zero-point vibrational energy (Hartree): 0.16991
Internal energy at 0 K (Hartree): -403.182088
Internal energy at 298.15 K (Hartree): -403.172017
Enthalpy at 298.15 K (Hartree): -403.171073
Free energy at 298.15 K (Hartree): -403.217462
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1947.3116566691
Atomization energy at 298.15 K (kcal/mol): -1958.767460973
Atomization enthalpy at 298.15 K (kcal/mol): -1970.029364996
Atomization free energy at 298.15 K (kcal/mol): -1813.260674053