Molecule SMILES: CCC(N)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.27071, 1.30713, 1.1572
Dipole moment mu (Debye): 4.5561
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1191.5753
Zero-point vibrational energy (Hartree): 0.15769
Internal energy at 0 K (Hartree): -419.188712
Internal energy at 298.15 K (Hartree): -419.178796
Enthalpy at 298.15 K (Hartree): -419.177852
Free energy at 298.15 K (Hartree): -419.223442
Heat capacity at 298.15 K (cal/mol K): 35.889
Atomization energy at 0 K (kcal/mol): -1802.864104941
Atomization energy at 298.15 K (kcal/mol): -1813.527992887
Atomization enthalpy at 298.15 K (kcal/mol): -1824.196900905
Atomization free energy at 298.15 K (kcal/mol): -1674.786380496