Molecule SMILES: CC1(NCC2OC12)C#N
Rotational constants A, B, C (GHz): 2.65105, 1.51697, 1.34685
Dipole moment mu (Debye): 1.8224
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1016.3506
Zero-point vibrational energy (Hartree): 0.136387
Internal energy at 0 K (Hartree): -418.000511
Internal energy at 298.15 K (Hartree): -417.99241
Enthalpy at 298.15 K (Hartree): -417.991466
Free energy at 298.15 K (Hartree): -418.03297
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1685.1089035461
Atomization energy at 298.15 K (kcal/mol): -1695.1346148391
Atomization enthalpy at 298.15 K (kcal/mol): -1704.617530847
Atomization free energy at 298.15 K (kcal/mol): -1568.977067934