Molecule SMILES: O=CC12NC1CC1OC21
Rotational constants A, B, C (GHz): 2.99723, 1.51744, 1.26523
Dipole moment mu (Debye): 3.368
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1003.3774
Zero-point vibrational energy (Hartree): 0.12472
Internal energy at 0 K (Hartree): -437.85113
Internal energy at 298.15 K (Hartree): -437.844012
Enthalpy at 298.15 K (Hartree): -437.843068
Free energy at 298.15 K (Hartree): -437.882719
Heat capacity at 298.15 K (cal/mol K): 27.747
Atomization energy at 0 K (kcal/mol): -1603.6419201121
Atomization energy at 298.15 K (kcal/mol): -1613.395920008
Atomization enthalpy at 298.15 K (kcal/mol): -1622.285840011
Atomization free energy at 298.15 K (kcal/mol): -1493.701715803