Molecule SMILES: NC(=O)C1C2C3OC2C13
Rotational constants A, B, C (GHz): 4.83564, 1.1763, 1.06869
Dipole moment mu (Debye): 4.6793
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1101.4388
Zero-point vibrational energy (Hartree): 0.124013
Internal energy at 0 K (Hartree): -437.818272
Internal energy at 298.15 K (Hartree): -437.810603
Enthalpy at 298.15 K (Hartree): -437.809659
Free energy at 298.15 K (Hartree): -437.851137
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1583.02322939
Atomization energy at 298.15 K (kcal/mol): -1592.4314718271
Atomization enthalpy at 298.15 K (kcal/mol): -1601.32139183
Atomization free energy at 298.15 K (kcal/mol): -1473.883726565