Molecule SMILES: CC1C2OC=NCC12C
Rotational constants A, B, C (GHz): 2.18214, 1.72338, 1.43436
Dipole moment mu (Debye): 2.0308
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1047.7545
Zero-point vibrational energy (Hartree): 0.171843
Internal energy at 0 K (Hartree): -403.152306
Internal energy at 298.15 K (Hartree): -403.14377
Enthalpy at 298.15 K (Hartree): -403.142825
Free energy at 298.15 K (Hartree): -403.185019
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1928.6231836311
Atomization energy at 298.15 K (kcal/mol): -1941.04221425
Atomization enthalpy at 298.15 K (kcal/mol): -1952.303490764
Atomization free energy at 298.15 K (kcal/mol): -1792.902399566