Molecule SMILES: C1C2CC3OC=NCC123
Rotational constants A, B, C (GHz): 3.03585, 1.81237, 1.3078
Dipole moment mu (Debye): 2.0972
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 973.2009
Zero-point vibrational energy (Hartree): 0.150419
Internal energy at 0 K (Hartree): -401.931329
Internal energy at 298.15 K (Hartree): -401.924393
Enthalpy at 298.15 K (Hartree): -401.923449
Free energy at 298.15 K (Hartree): -401.962647
Heat capacity at 298.15 K (cal/mol K): 27.881
Atomization energy at 0 K (kcal/mol): -1790.3007472521
Atomization energy at 298.15 K (kcal/mol): -1801.946686783
Atomization enthalpy at 298.15 K (kcal/mol): -1812.022598796
Atomization free energy at 298.15 K (kcal/mol): -1667.075549904