Molecule SMILES: CC(C)CCOC=NC
Rotational constants A, B, C (GHz): 5.95403, 0.48177, 0.45782
Dipole moment mu (Debye): 2.9534
Isotropic polarizability alpha (Bohr^3): 92.37
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 2481.6316
Zero-point vibrational energy (Hartree): 0.214146
Internal energy at 0 K (Hartree): -405.554336
Internal energy at 298.15 K (Hartree): -405.542575
Enthalpy at 298.15 K (Hartree): -405.541631
Free energy at 298.15 K (Hartree): -405.593357
Heat capacity at 298.15 K (cal/mol K): 40.503
Atomization energy at 0 K (kcal/mol): -2180.215387073
Atomization energy at 298.15 K (kcal/mol): -2194.164912143
Atomization enthalpy at 298.15 K (kcal/mol): -2207.798800186
Atomization free energy at 298.15 K (kcal/mol): -2021.711006236