Molecule SMILES: OCC12CC1NC(=O)O2
Rotational constants A, B, C (GHz): 3.19257, 1.30708, 1.05057
Dipole moment mu (Debye): 3.8561
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1118.0953
Zero-point vibrational energy (Hartree): 0.124845
Internal energy at 0 K (Hartree): -475.047439
Internal energy at 298.15 K (Hartree): -475.039504
Enthalpy at 298.15 K (Hartree): -475.03856
Free energy at 298.15 K (Hartree): -475.080215
Heat capacity at 298.15 K (cal/mol K): 30.007
Atomization energy at 0 K (kcal/mol): -1590.1517316301
Atomization energy at 298.15 K (kcal/mol): -1599.3924291641
Atomization enthalpy at 298.15 K (kcal/mol): -1608.2823491671
Atomization free energy at 298.15 K (kcal/mol): -1480.700356832