Molecule SMILES: NCC1(OCC1O)C#N
Rotational constants A, B, C (GHz): 2.02889, 1.43786, 1.22427
Dipole moment mu (Debye): 4.5408
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1120.6642
Zero-point vibrational energy (Hartree): 0.135292
Internal energy at 0 K (Hartree): -455.117411
Internal energy at 298.15 K (Hartree): -455.108073
Enthalpy at 298.15 K (Hartree): -455.107129
Free energy at 298.15 K (Hartree): -455.151697
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1621.7888528831
Atomization energy at 298.15 K (kcal/mol): -1631.037708034
Atomization enthalpy at 298.15 K (kcal/mol): -1640.520624042
Atomization free energy at 298.15 K (kcal/mol): -1506.547452542