Molecule SMILES: CCC(C)NC(C)C#N
Rotational constants A, B, C (GHz): 2.00196, 0.99038, 0.89207
Dipole moment mu (Debye): 4.244
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1527.462
Zero-point vibrational energy (Hartree): 0.203936
Internal energy at 0 K (Hartree): -384.487031
Internal energy at 298.15 K (Hartree): -384.475869
Enthalpy at 298.15 K (Hartree): -384.474925
Free energy at 298.15 K (Hartree): -384.523969
Heat capacity at 298.15 K (cal/mol K): 40.128
Atomization energy at 0 K (kcal/mol): -2126.052575247
Atomization energy at 298.15 K (kcal/mol): -2139.4894254641
Atomization enthalpy at 298.15 K (kcal/mol): -2152.530317502
Atomization free energy at 298.15 K (kcal/mol): -1972.8744908021