Molecule SMILES: C1NC2C3COCC12O3
Rotational constants A, B, C (GHz): 2.97191, 1.76168, 1.5768
Dipole moment mu (Debye): 2.0496
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 917.1337
Zero-point vibrational energy (Hartree): 0.149613
Internal energy at 0 K (Hartree): -438.937
Internal energy at 298.15 K (Hartree): -438.930218
Enthalpy at 298.15 K (Hartree): -438.929273
Free energy at 298.15 K (Hartree): -438.967837
Heat capacity at 298.15 K (cal/mol K): 28.047
Atomization energy at 0 K (kcal/mol): -1657.1834980281
Atomization energy at 298.15 K (kcal/mol): -1668.9254464361
Atomization enthalpy at 298.15 K (kcal/mol): -1679.00073094
Atomization free energy at 298.15 K (kcal/mol): -1533.400445179