Molecule SMILES: NC1CC2OC12C#N
Rotational constants A, B, C (GHz): 3.4747, 1.80588, 1.46076
Dipole moment mu (Debye): 3.2071
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 861.9511
Zero-point vibrational energy (Hartree): 0.107799
Internal energy at 0 K (Hartree): -378.685248
Internal energy at 298.15 K (Hartree): -378.678159
Enthalpy at 298.15 K (Hartree): -378.677215
Free energy at 298.15 K (Hartree): -378.716518
Heat capacity at 298.15 K (cal/mol K): 26.574
Atomization energy at 0 K (kcal/mol): -1391.469204541
Atomization energy at 298.15 K (kcal/mol): -1399.463669201
Atomization enthalpy at 298.15 K (kcal/mol): -1407.168224703
Atomization free energy at 298.15 K (kcal/mol): -1297.089340905