Molecule SMILES: O=CNC1=CCC2OC12
Rotational constants A, B, C (GHz): 3.60001, 1.24688, 0.993
Dipole moment mu (Debye): 4.0712
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1157.1981
Zero-point vibrational energy (Hartree): 0.125256
Internal energy at 0 K (Hartree): -437.897291
Internal energy at 298.15 K (Hartree): -437.889696
Enthalpy at 298.15 K (Hartree): -437.888752
Free energy at 298.15 K (Hartree): -437.929999
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1632.608363061
Atomization energy at 298.15 K (kcal/mol): -1642.0630411641
Atomization enthalpy at 298.15 K (kcal/mol): -1650.952961167
Atomization free energy at 298.15 K (kcal/mol): -1523.370341323