Molecule SMILES: CCOC=NC
Rotational constants A, B, C (GHz): 21.2057, 1.36147, 1.31075
Dipole moment mu (Debye): 2.8689
Isotropic polarizability alpha (Bohr^3): 58.57
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 926.9585
Zero-point vibrational energy (Hartree): 0.129432
Internal energy at 0 K (Hartree): -287.689262
Internal energy at 298.15 K (Hartree): -287.681558
Enthalpy at 298.15 K (Hartree): -287.680614
Free energy at 298.15 K (Hartree): -287.721527
Heat capacity at 298.15 K (cal/mol K): 25.249
Atomization energy at 0 K (kcal/mol): -1349.945678993
Atomization energy at 298.15 K (kcal/mol): -1358.442150853
Atomization enthalpy at 298.15 K (kcal/mol): -1366.740957378
Atomization free energy at 298.15 K (kcal/mol): -1254.696087883