Molecule SMILES: C1CC11C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.15065, 2.05078, 1.31649
Dipole moment mu (Debye): 1.4698
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1007.6237
Zero-point vibrational energy (Hartree): 0.14748
Internal energy at 0 K (Hartree): -401.853246
Internal energy at 298.15 K (Hartree): -401.845665
Enthalpy at 298.15 K (Hartree): -401.844721
Free energy at 298.15 K (Hartree): -401.885111
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1741.3029620051
Atomization energy at 298.15 K (kcal/mol): -1752.5441582311
Atomization enthalpy at 298.15 K (kcal/mol): -1762.620070244
Atomization free energy at 298.15 K (kcal/mol): -1618.42101208