Molecule SMILES: CCC(C)C1CN1C
Rotational constants A, B, C (GHz): 3.5336, 1.18099, 1.03034
Dipole moment mu (Debye): 1.2651
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1272.1917
Zero-point vibrational energy (Hartree): 0.210426
Internal energy at 0 K (Hartree): -330.302767
Internal energy at 298.15 K (Hartree): -330.29289
Enthalpy at 298.15 K (Hartree): -330.291946
Free energy at 298.15 K (Hartree): -330.337267
Heat capacity at 298.15 K (cal/mol K): 36.294
Atomization energy at 0 K (kcal/mol): -2062.8774791631
Atomization energy at 298.15 K (kcal/mol): -2077.1206784451
Atomization enthalpy at 298.15 K (kcal/mol): -2090.162197992
Atomization free energy at 298.15 K (kcal/mol): -1910.9192722141