Molecule SMILES: O=CNCC1OC1C#N
Rotational constants A, B, C (GHz): 4.08772, 0.78348, 0.73509
Dipole moment mu (Debye): 2.5341
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1488.2911
Zero-point vibrational energy (Hartree): 0.111811
Internal energy at 0 K (Hartree): -453.951657
Internal energy at 298.15 K (Hartree): -453.942738
Enthalpy at 298.15 K (Hartree): -453.941793
Free energy at 298.15 K (Hartree): -453.987492
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1518.1193460111
Atomization energy at 298.15 K (kcal/mol): -1525.8540219451
Atomization enthalpy at 298.15 K (kcal/mol): -1534.150318434
Atomization free energy at 298.15 K (kcal/mol): -1417.220918883