Molecule SMILES: CCC1(C)C(C)C1CO
Rotational constants A, B, C (GHz): 2.2648, 1.01231, 0.95039
Dipole moment mu (Debye): 1.7681
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1469.3505
Zero-point vibrational energy (Hartree): 0.226602
Internal energy at 0 K (Hartree): -389.482433
Internal energy at 298.15 K (Hartree): -389.470978
Enthalpy at 298.15 K (Hartree): -389.470033
Free energy at 298.15 K (Hartree): -389.518873
Heat capacity at 298.15 K (cal/mol K): 41.966
Atomization energy at 0 K (kcal/mol): -2283.6997787901
Atomization energy at 298.15 K (kcal/mol): -2298.7305018671
Atomization enthalpy at 298.15 K (kcal/mol): -2312.956758406
Atomization free energy at 298.15 K (kcal/mol): -2117.1984232571