Molecule SMILES: O=C1NC=C2CCOC12
Rotational constants A, B, C (GHz): 3.16265, 1.60396, 1.14661
Dipole moment mu (Debye): 4.5373
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1026.284
Zero-point vibrational energy (Hartree): 0.126501
Internal energy at 0 K (Hartree): -437.913287
Internal energy at 298.15 K (Hartree): -437.906006
Enthalpy at 298.15 K (Hartree): -437.905062
Free energy at 298.15 K (Hartree): -437.945342
Heat capacity at 298.15 K (cal/mol K): 27.681
Atomization energy at 0 K (kcal/mol): -1642.6459970251
Atomization energy at 298.15 K (kcal/mol): -1652.2977129541
Atomization enthalpy at 298.15 K (kcal/mol): -1661.187632957
Atomization free energy at 298.15 K (kcal/mol): -1532.99821191