Molecule SMILES: C1CC1C1NC1C1CO1
Rotational constants A, B, C (GHz): 3.58825, 0.96156, 0.8724
Dipole moment mu (Debye): 2.5432
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1389.6292
Zero-point vibrational energy (Hartree): 0.171265
Internal energy at 0 K (Hartree): -403.078879
Internal energy at 298.15 K (Hartree): -403.07025
Enthalpy at 298.15 K (Hartree): -403.069306
Free energy at 298.15 K (Hartree): -403.113068
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1882.547080288
Atomization energy at 298.15 K (kcal/mol): -1894.90775257
Atomization enthalpy at 298.15 K (kcal/mol): -1906.169656593
Atomization free energy at 298.15 K (kcal/mol): -1747.752499507