Molecule SMILES: Cc1cnn(c(=O)n1)C
Rotational constants A, B, C (GHz): 3.33293, 1.42676, 1.01162
Dipole moment mu (Debye): 3.9859
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1144.4639
Zero-point vibrational energy (Hartree): 0.124337
Internal energy at 0 K (Hartree): -434.110021
Internal energy at 298.15 K (Hartree): -434.101573
Enthalpy at 298.15 K (Hartree): -434.100628
Free energy at 298.15 K (Hartree): -434.143586
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1605.223242792
Atomization energy at 298.15 K (kcal/mol): -1614.142028209
Atomization enthalpy at 298.15 K (kcal/mol): -1623.031320703
Atomization free energy at 298.15 K (kcal/mol): -1496.162806101