Molecule SMILES: CCC(N)(CCO)C#N
Rotational constants A, B, C (GHz): 2.50776, 0.96297, 0.84149
Dipole moment mu (Debye): 3.4712
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1479.3476
Zero-point vibrational energy (Hartree): 0.18068
Internal energy at 0 K (Hartree): -420.411792
Internal energy at 298.15 K (Hartree): -420.40071
Enthalpy at 298.15 K (Hartree): -420.399766
Free energy at 298.15 K (Hartree): -420.448024
Heat capacity at 298.15 K (cal/mol K): 39.53
Atomization energy at 0 K (kcal/mol): -1942.506192747
Atomization energy at 298.15 K (kcal/mol): -1954.2155106871
Atomization enthalpy at 298.15 K (kcal/mol): -1966.070410715
Atomization free energy at 298.15 K (kcal/mol): -1802.000025048