Molecule SMILES: CC(C)NC(C)(C)C#N
Rotational constants A, B, C (GHz): 2.12618, 1.1446, 0.97541
Dipole moment mu (Debye): 4.2672
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1400.5602
Zero-point vibrational energy (Hartree): 0.202913
Internal energy at 0 K (Hartree): -384.486423
Internal energy at 298.15 K (Hartree): -384.475206
Enthalpy at 298.15 K (Hartree): -384.474261
Free energy at 298.15 K (Hartree): -384.522523
Heat capacity at 298.15 K (cal/mol K): 41.466
Atomization energy at 0 K (kcal/mol): -2125.671049775
Atomization energy at 298.15 K (kcal/mol): -2139.0733869971
Atomization enthalpy at 298.15 K (kcal/mol): -2152.113651526
Atomization free energy at 298.15 K (kcal/mol): -1971.967112788