Molecule SMILES: CCC(C)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.28303, 1.05209, 0.99113
Dipole moment mu (Debye): 1.1682
Isotropic polarizability alpha (Bohr^3): 92.92
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1458.4062
Zero-point vibrational energy (Hartree): 0.238047
Internal energy at 0 K (Hartree): -369.594101
Internal energy at 298.15 K (Hartree): -369.582745
Enthalpy at 298.15 K (Hartree): -369.581801
Free energy at 298.15 K (Hartree): -369.630162
Heat capacity at 298.15 K (cal/mol K): 42.302
Atomization energy at 0 K (kcal/mol): -2341.5015153071
Atomization energy at 298.15 K (kcal/mol): -2357.4829145191
Atomization enthalpy at 298.15 K (kcal/mol): -2372.302794572
Atomization free energy at 298.15 K (kcal/mol): -2168.0247697301