Molecule SMILES: COC1=NC(C)(C)CN1
Rotational constants A, B, C (GHz): 2.95114, 1.15895, 1.02696
Dipole moment mu (Debye): 1.3656
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1289.7644
Zero-point vibrational energy (Hartree): 0.182398
Internal energy at 0 K (Hartree): -420.435198
Internal energy at 298.15 K (Hartree): -420.425529
Enthalpy at 298.15 K (Hartree): -420.424585
Free energy at 298.15 K (Hartree): -420.469412
Heat capacity at 298.15 K (cal/mol K): 36.022
Atomization energy at 0 K (kcal/mol): -1957.1936684011
Atomization energy at 298.15 K (kcal/mol): -1969.7896565581
Atomization enthalpy at 298.15 K (kcal/mol): -1981.644556586
Atomization free energy at 298.15 K (kcal/mol): -1815.42118754