Molecule SMILES: NCC1(OCC1N)C#N
Rotational constants A, B, C (GHz): 2.00973, 1.42547, 1.22999
Dipole moment mu (Debye): 6.1995
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1142.6702
Zero-point vibrational energy (Hartree): 0.147815
Internal energy at 0 K (Hartree): -435.236979
Internal energy at 298.15 K (Hartree): -435.227419
Enthalpy at 298.15 K (Hartree): -435.226474
Free energy at 298.15 K (Hartree): -435.27144
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -1684.5479105001
Atomization energy at 298.15 K (kcal/mol): -1694.546011397
Atomization enthalpy at 298.15 K (kcal/mol): -1704.621295901
Atomization free energy at 298.15 K (kcal/mol): -1562.678760101