Molecule SMILES: COC(C)C1NC1(C)C
Rotational constants A, B, C (GHz): 2.59499, 1.06998, 0.95077
Dipole moment mu (Debye): 1.3035
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1424.702
Zero-point vibrational energy (Hartree): 0.21449
Internal energy at 0 K (Hartree): -405.520372
Internal energy at 298.15 K (Hartree): -405.509141
Enthalpy at 298.15 K (Hartree): -405.508197
Free energy at 298.15 K (Hartree): -405.556908
Heat capacity at 298.15 K (cal/mol K): 40.683
Atomization energy at 0 K (kcal/mol): -2158.9026713971
Atomization energy at 298.15 K (kcal/mol): -2173.1847762371
Atomization enthalpy at 298.15 K (kcal/mol): -2186.81866428
Atomization free energy at 298.15 K (kcal/mol): -1998.8389306951