Molecule SMILES: O=CNCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.7474, 1.11375, 0.90403
Dipole moment mu (Debye): 4.7394
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1263.1777
Zero-point vibrational energy (Hartree): 0.111477
Internal energy at 0 K (Hartree): -453.950494
Internal energy at 298.15 K (Hartree): -453.941584
Enthalpy at 298.15 K (Hartree): -453.94064
Free energy at 298.15 K (Hartree): -453.985584
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1517.389553044
Atomization energy at 298.15 K (kcal/mol): -1525.129876559
Atomization enthalpy at 298.15 K (kcal/mol): -1533.426800557
Atomization free energy at 298.15 K (kcal/mol): -1416.0236317111