Molecule SMILES: CC(=NC)OC1CC1
Rotational constants A, B, C (GHz): 4.23122, 1.21591, 1.02143
Dipole moment mu (Debye): 0.9671
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1209.1132
Zero-point vibrational energy (Hartree): 0.162815
Internal energy at 0 K (Hartree): -365.051994
Internal energy at 298.15 K (Hartree): -365.042511
Enthalpy at 298.15 K (Hartree): -365.041567
Free energy at 298.15 K (Hartree): -365.087744
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1769.524551771
Atomization energy at 298.15 K (kcal/mol): -1780.460151114
Atomization enthalpy at 298.15 K (kcal/mol): -1791.129686641
Atomization free energy at 298.15 K (kcal/mol): -1644.836630944