Molecule SMILES: CC1NC1C1CCCO1
Rotational constants A, B, C (GHz): 3.21576, 1.17809, 1.03324
Dipole moment mu (Debye): 1.9471
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1268.2764
Zero-point vibrational energy (Hartree): 0.195932
Internal energy at 0 K (Hartree): -404.331568
Internal energy at 298.15 K (Hartree): -404.322645
Enthalpy at 298.15 K (Hartree): -404.321701
Free energy at 298.15 K (Hartree): -404.365805
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -2040.769082075
Atomization energy at 298.15 K (kcal/mol): -2054.7223721991
Atomization enthalpy at 298.15 K (kcal/mol): -2067.170268232
Atomization free energy at 298.15 K (kcal/mol): -1892.6336599541