Molecule SMILES: CC1NCC2OC12C#N
Rotational constants A, B, C (GHz): 2.53454, 1.59375, 1.17721
Dipole moment mu (Debye): 4.3821
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1067.1432
Zero-point vibrational energy (Hartree): 0.136459
Internal energy at 0 K (Hartree): -418.000423
Internal energy at 298.15 K (Hartree): -417.992311
Enthalpy at 298.15 K (Hartree): -417.991366
Free energy at 298.15 K (Hartree): -418.032964
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1685.0536827541
Atomization energy at 298.15 K (kcal/mol): -1695.072491448
Atomization enthalpy at 298.15 K (kcal/mol): -1704.554779947
Atomization free energy at 298.15 K (kcal/mol): -1568.97330288