Molecule SMILES: CN1C2C3OC2(CO)C13
Rotational constants A, B, C (GHz): 2.18617, 1.9541, 1.19612
Dipole moment mu (Debye): 1.1602
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1044.4009
Zero-point vibrational energy (Hartree): 0.145996
Internal energy at 0 K (Hartree): -438.951234
Internal energy at 298.15 K (Hartree): -438.943071
Enthalpy at 298.15 K (Hartree): -438.942127
Free energy at 298.15 K (Hartree): -438.983927
Heat capacity at 298.15 K (cal/mol K): 31.526
Atomization energy at 0 K (kcal/mol): -1666.115461134
Atomization energy at 298.15 K (kcal/mol): -1676.990819613
Atomization enthalpy at 298.15 K (kcal/mol): -1687.0667316261
Atomization free energy at 298.15 K (kcal/mol): -1543.497064989