Molecule SMILES: CC1CC11C2NC1C2=O
Rotational constants A, B, C (GHz): 3.64007, 1.22063, 1.09801
Dipole moment mu (Debye): 2.1193
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1149.9523
Zero-point vibrational energy (Hartree): 0.147356
Internal energy at 0 K (Hartree): -401.871414
Internal energy at 298.15 K (Hartree): -401.863394
Enthalpy at 298.15 K (Hartree): -401.86245
Free energy at 298.15 K (Hartree): -401.903916
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1752.7035455171
Atomization energy at 298.15 K (kcal/mol): -1763.6692652921
Atomization enthalpy at 298.15 K (kcal/mol): -1773.745177305
Atomization free energy at 298.15 K (kcal/mol): -1630.221318825