Molecule SMILES: CCCOC=NC
Rotational constants A, B, C (GHz): 16.65765, 0.84381, 0.81949
Dipole moment mu (Debye): 2.8736
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1428.98
Zero-point vibrational energy (Hartree): 0.157851
Internal energy at 0 K (Hartree): -326.977685
Internal energy at 298.15 K (Hartree): -326.968614
Enthalpy at 298.15 K (Hartree): -326.967669
Free energy at 298.15 K (Hartree): -327.012319
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1626.743036438
Atomization energy at 298.15 K (kcal/mol): -1637.047989236
Atomization enthalpy at 298.15 K (kcal/mol): -1647.124528758
Atomization free energy at 298.15 K (kcal/mol): -1510.481933972