Molecule SMILES: CC1OC(C)C1NC=O
Rotational constants A, B, C (GHz): 2.31012, 1.19348, 0.93836
Dipole moment mu (Debye): 2.588
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1321.0304
Zero-point vibrational energy (Hartree): 0.169648
Internal energy at 0 K (Hartree): -440.302162
Internal energy at 298.15 K (Hartree): -440.292325
Enthalpy at 298.15 K (Hartree): -440.291381
Free energy at 298.15 K (Hartree): -440.338452
Heat capacity at 298.15 K (cal/mol K): 35.039
Atomization energy at 0 K (kcal/mol): -1885.9833195721
Atomization energy at 298.15 K (kcal/mol): -1897.585333473
Atomization enthalpy at 298.15 K (kcal/mol): -1908.847237496
Atomization free energy at 298.15 K (kcal/mol): -1752.2511115281