Molecule SMILES: CCC1(C)CN1C1CC1
Rotational constants A, B, C (GHz): 2.91386, 0.9777, 0.90773
Dipole moment mu (Debye): 1.1428
Isotropic polarizability alpha (Bohr^3): 91.35
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1475.0006
Zero-point vibrational energy (Hartree): 0.215722
Internal energy at 0 K (Hartree): -368.376407
Internal energy at 298.15 K (Hartree): -368.366195
Enthalpy at 298.15 K (Hartree): -368.365251
Free energy at 298.15 K (Hartree): -368.411683
Heat capacity at 298.15 K (cal/mol K): 38.614
Atomization energy at 0 K (kcal/mol): -2205.239190975
Atomization energy at 298.15 K (kcal/mol): -2220.1613549951
Atomization enthalpy at 298.15 K (kcal/mol): -2233.795243038
Atomization free energy at 298.15 K (kcal/mol): -2044.640812605