Molecule SMILES: CCOC=NC(C)C#C
Rotational constants A, B, C (GHz): 2.73901, 0.79936, 0.70419
Dipole moment mu (Debye): 2.6345
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1706.4312
Zero-point vibrational energy (Hartree): 0.167122
Internal energy at 0 K (Hartree): -403.114085
Internal energy at 298.15 K (Hartree): -403.103312
Enthalpy at 298.15 K (Hartree): -403.102367
Free energy at 298.15 K (Hartree): -403.151081
Heat capacity at 298.15 K (cal/mol K): 37.957
Atomization energy at 0 K (kcal/mol): -1904.639162142
Atomization energy at 298.15 K (kcal/mol): -1915.654455128
Atomization enthalpy at 298.15 K (kcal/mol): -1926.915731642
Atomization free energy at 298.15 K (kcal/mol): -1771.605999124