Molecule SMILES: C1CC(O1)C1CC2NC12
Rotational constants A, B, C (GHz): 4.20136, 1.05692, 0.9461
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1286.4647
Zero-point vibrational energy (Hartree): 0.172461
Internal energy at 0 K (Hartree): -403.077029
Internal energy at 298.15 K (Hartree): -403.069013
Enthalpy at 298.15 K (Hartree): -403.068069
Free energy at 298.15 K (Hartree): -403.110472
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1881.386188638
Atomization energy at 298.15 K (kcal/mol): -1894.131523937
Atomization enthalpy at 298.15 K (kcal/mol): -1905.39342796
Atomization free energy at 298.15 K (kcal/mol): -1746.123486143