Molecule SMILES: O=CNC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 2.81933, 1.25739, 1.01008
Dipole moment mu (Debye): 2.7633
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1196.1827
Zero-point vibrational energy (Hartree): 0.14716
Internal energy at 0 K (Hartree): -439.067431
Internal energy at 298.15 K (Hartree): -439.058819
Enthalpy at 298.15 K (Hartree): -439.057875
Free energy at 298.15 K (Hartree): -439.101512
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1739.030124407
Atomization energy at 298.15 K (kcal/mol): -1749.6237313451
Atomization enthalpy at 298.15 K (kcal/mol): -1759.699643358
Atomization free energy at 298.15 K (kcal/mol): -1617.282710754