Molecule SMILES: CCC1COC=NC1
Rotational constants A, B, C (GHz): 4.34916, 1.39021, 1.11781
Dipole moment mu (Debye): 2.3548
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1085.5556
Zero-point vibrational energy (Hartree): 0.167265
Internal energy at 0 K (Hartree): -365.082669
Internal energy at 298.15 K (Hartree): -365.074725
Enthalpy at 298.15 K (Hartree): -365.073781
Free energy at 298.15 K (Hartree): -365.115181
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1788.7733903461
Atomization energy at 298.15 K (kcal/mol): -1800.6747260401
Atomization enthalpy at 298.15 K (kcal/mol): -1811.344261567
Atomization free energy at 298.15 K (kcal/mol): -1662.0535953771