Molecule SMILES: CC1N(C)C1(C)CCO
Rotational constants A, B, C (GHz): 2.85643, 0.87102, 0.83305
Dipole moment mu (Debye): 2.0445
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1561.1282
Zero-point vibrational energy (Hartree): 0.214353
Internal energy at 0 K (Hartree): -405.51795
Internal energy at 298.15 K (Hartree): -405.506457
Enthalpy at 298.15 K (Hartree): -405.505513
Free energy at 298.15 K (Hartree): -405.554705
Heat capacity at 298.15 K (cal/mol K): 41.311
Atomization energy at 0 K (kcal/mol): -2157.382844599
Atomization energy at 298.15 K (kcal/mol): -2171.5005420811
Atomization enthalpy at 298.15 K (kcal/mol): -2185.134430124
Atomization free energy at 298.15 K (kcal/mol): -1997.456528368