Molecule SMILES: CC(CCCO)N1CC1
Rotational constants A, B, C (GHz): 3.08271, 0.69998, 0.62151
Dipole moment mu (Debye): 1.9794
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1882.0024
Zero-point vibrational energy (Hartree): 0.21569
Internal energy at 0 K (Hartree): -405.511017
Internal energy at 298.15 K (Hartree): -405.50011
Enthalpy at 298.15 K (Hartree): -405.499166
Free energy at 298.15 K (Hartree): -405.548228
Heat capacity at 298.15 K (cal/mol K): 39.294
Atomization energy at 0 K (kcal/mol): -2153.032324702
Atomization energy at 298.15 K (kcal/mol): -2167.5177424581
Atomization enthalpy at 298.15 K (kcal/mol): -2181.151630501
Atomization free energy at 298.15 K (kcal/mol): -1993.3921525751