Molecule SMILES: CCNC(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.4285, 0.97591, 0.82096
Dipole moment mu (Debye): 2.2107
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1522.5655
Zero-point vibrational energy (Hartree): 0.180801
Internal energy at 0 K (Hartree): -420.417549
Internal energy at 298.15 K (Hartree): -420.40669
Enthalpy at 298.15 K (Hartree): -420.405746
Free energy at 298.15 K (Hartree): -420.453866
Heat capacity at 298.15 K (cal/mol K): 38.597
Atomization energy at 0 K (kcal/mol): -1946.11876206
Atomization energy at 298.15 K (kcal/mol): -1957.9680145071
Atomization enthalpy at 298.15 K (kcal/mol): -1969.822914535
Atomization free energy at 298.15 K (kcal/mol): -1805.665932626