Molecule SMILES: COC1=NC(C)CN1C
Rotational constants A, B, C (GHz): 2.26791, 1.43117, 0.93354
Dipole moment mu (Debye): 1.3746
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1317.1776
Zero-point vibrational energy (Hartree): 0.182613
Internal energy at 0 K (Hartree): -420.428152
Internal energy at 298.15 K (Hartree): -420.418321
Enthalpy at 298.15 K (Hartree): -420.417377
Free energy at 298.15 K (Hartree): -420.462884
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -1952.7722399871
Atomization energy at 298.15 K (kcal/mol): -1965.2665716861
Atomization enthalpy at 298.15 K (kcal/mol): -1977.121471714
Atomization free energy at 298.15 K (kcal/mol): -1811.324808788