Molecule SMILES: COC1=NC(CO)CN1
Rotational constants A, B, C (GHz): 2.65809, 1.16609, 0.84697
Dipole moment mu (Debye): 3.0017
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1354.9356
Zero-point vibrational energy (Hartree): 0.160679
Internal energy at 0 K (Hartree): -456.355543
Internal energy at 298.15 K (Hartree): -456.346419
Enthalpy at 298.15 K (Hartree): -456.345475
Free energy at 298.15 K (Hartree): -456.389926
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1770.8762061571
Atomization energy at 298.15 K (kcal/mol): -1782.036453722
Atomization enthalpy at 298.15 K (kcal/mol): -1792.70536174
Atomization free energy at 298.15 K (kcal/mol): -1642.324712417