Molecule SMILES: CCN1CC1(C)C(C)O
Rotational constants A, B, C (GHz): 2.85362, 0.99978, 0.85421
Dipole moment mu (Debye): 1.4873
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1489.9557
Zero-point vibrational energy (Hartree): 0.21453
Internal energy at 0 K (Hartree): -405.526042
Internal energy at 298.15 K (Hartree): -405.514992
Enthalpy at 298.15 K (Hartree): -405.514048
Free energy at 298.15 K (Hartree): -405.561989
Heat capacity at 298.15 K (cal/mol K): 41.056
Atomization energy at 0 K (kcal/mol): -2162.4606474271
Atomization energy at 298.15 K (kcal/mol): -2176.8563313961
Atomization enthalpy at 298.15 K (kcal/mol): -2190.490219439
Atomization free energy at 298.15 K (kcal/mol): -2002.027303924