Molecule SMILES: O=C1CNC1CC#N
Rotational constants A, B, C (GHz): 4.79454, 1.23614, 1.02558
Dipole moment mu (Debye): 3.077
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1068.4646
Zero-point vibrational energy (Hartree): 0.10693
Internal energy at 0 K (Hartree): -378.725268
Internal energy at 298.15 K (Hartree): -378.717659
Enthalpy at 298.15 K (Hartree): -378.716715
Free energy at 298.15 K (Hartree): -378.758072
Heat capacity at 298.15 K (cal/mol K): 26.704
Atomization energy at 0 K (kcal/mol): -1416.5821147211
Atomization energy at 298.15 K (kcal/mol): -1424.250274701
Atomization enthalpy at 298.15 K (kcal/mol): -1431.954830203
Atomization free energy at 298.15 K (kcal/mol): -1323.164849891