Molecule SMILES: NC(=O)C1C2COC12
Rotational constants A, B, C (GHz): 4.24078, 1.72181, 1.49365
Dipole moment mu (Debye): 3.1151
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 847.4247
Zero-point vibrational energy (Hartree): 0.119937
Internal energy at 0 K (Hartree): -399.78306
Internal energy at 298.15 K (Hartree): -399.77613
Enthalpy at 298.15 K (Hartree): -399.775185
Free energy at 298.15 K (Hartree): -399.814429
Heat capacity at 298.15 K (cal/mol K): 26.436
Atomization energy at 0 K (kcal/mol): -1464.77543343
Atomization energy at 298.15 K (kcal/mol): -1473.758224765
Atomization enthalpy at 298.15 K (kcal/mol): -1482.055148763
Atomization free energy at 298.15 K (kcal/mol): -1363.824295546