Molecule SMILES: COC1OC(=O)NC1C
Rotational constants A, B, C (GHz): 2.21889, 1.56294, 1.02058
Dipole moment mu (Debye): 4.3517
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1183.2062
Zero-point vibrational energy (Hartree): 0.147653
Internal energy at 0 K (Hartree): -476.275867
Internal energy at 298.15 K (Hartree): -476.266915
Enthalpy at 298.15 K (Hartree): -476.265971
Free energy at 298.15 K (Hartree): -476.309798
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1733.1497375681
Atomization energy at 298.15 K (kcal/mol): -1743.529363937
Atomization enthalpy at 298.15 K (kcal/mol): -1753.60527595
Atomization free energy at 298.15 K (kcal/mol): -1611.052173893