Molecule SMILES: CCNC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.18106, 1.21274, 1.10201
Dipole moment mu (Debye): 4.2823
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1200.2812
Zero-point vibrational energy (Hartree): 0.175272
Internal energy at 0 K (Hartree): -345.196036
Internal energy at 298.15 K (Hartree): -345.186124
Enthalpy at 298.15 K (Hartree): -345.18518
Free energy at 298.15 K (Hartree): -345.230628
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -1847.641264654
Atomization energy at 298.15 K (kcal/mol): -1859.1962153801
Atomization enthalpy at 298.15 K (kcal/mol): -1870.458746912
Atomization free energy at 298.15 K (kcal/mol): -1715.489124272