Molecule SMILES: CC(C)(C)N(C)CC#N
Rotational constants A, B, C (GHz): 2.7938, 0.98893, 0.90786
Dipole moment mu (Debye): 4.4655
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1424.2383
Zero-point vibrational energy (Hartree): 0.203103
Internal energy at 0 K (Hartree): -384.472393
Internal energy at 298.15 K (Hartree): -384.461436
Enthalpy at 298.15 K (Hartree): -384.460492
Free energy at 298.15 K (Hartree): -384.508137
Heat capacity at 298.15 K (cal/mol K): 40.649
Atomization energy at 0 K (kcal/mol): -2116.867098505
Atomization energy at 298.15 K (kcal/mol): -2130.432588067
Atomization enthalpy at 298.15 K (kcal/mol): -2143.473480105
Atomization free energy at 298.15 K (kcal/mol): -1962.939768314