Molecule SMILES: CCC1(C)CC1O
Rotational constants A, B, C (GHz): 3.56238, 2.03715, 1.65911
Dipole moment mu (Debye): 1.2653
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 854.3306
Zero-point vibrational energy (Hartree): 0.169908
Internal energy at 0 K (Hartree): -310.909223
Internal energy at 298.15 K (Hartree): -310.900761
Enthalpy at 298.15 K (Hartree): -310.899817
Free energy at 298.15 K (Hartree): -310.941389
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1732.386686624
Atomization energy at 298.15 K (kcal/mol): -1743.962972656
Atomization enthalpy at 298.15 K (kcal/mol): -1754.633135692
Atomization free energy at 298.15 K (kcal/mol): -1608.1995179791