Molecule SMILES: CC1OC=NC(C)C=C1
Rotational constants A, B, C (GHz): 3.28925, 1.23509, 0.96577
Dipole moment mu (Debye): 2.1255
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1270.9465
Zero-point vibrational energy (Hartree): 0.170875
Internal energy at 0 K (Hartree): -403.156468
Internal energy at 298.15 K (Hartree): -403.14767
Enthalpy at 298.15 K (Hartree): -403.146726
Free energy at 298.15 K (Hartree): -403.18973
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1931.234876089
Atomization energy at 298.15 K (kcal/mol): -1943.48949935
Atomization enthalpy at 298.15 K (kcal/mol): -1954.751403373
Atomization free energy at 298.15 K (kcal/mol): -1795.858594465