Molecule SMILES: O=CC1NC2C3OC2C13
Rotational constants A, B, C (GHz): 4.28431, 1.21205, 1.09802
Dipole moment mu (Debye): 2.3439
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1078.3696
Zero-point vibrational energy (Hartree): 0.124852
Internal energy at 0 K (Hartree): -437.811575
Internal energy at 298.15 K (Hartree): -437.804618
Enthalpy at 298.15 K (Hartree): -437.803674
Free energy at 298.15 K (Hartree): -437.843641
Heat capacity at 298.15 K (cal/mol K): 26.937
Atomization energy at 0 K (kcal/mol): -1578.820801617
Atomization energy at 298.15 K (kcal/mol): -1588.675830462
Atomization enthalpy at 298.15 K (kcal/mol): -1597.565750465
Atomization free energy at 298.15 K (kcal/mol): -1469.179919101