Molecule SMILES: CC1(C)C2CNC(=O)N12
Rotational constants A, B, C (GHz): 2.62361, 1.53816, 1.30203
Dipole moment mu (Debye): 4.6967
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1064.3973
Zero-point vibrational energy (Hartree): 0.159725
Internal energy at 0 K (Hartree): -419.237144
Internal energy at 298.15 K (Hartree): -419.228465
Enthalpy at 298.15 K (Hartree): -419.22752
Free energy at 298.15 K (Hartree): -419.270086
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1833.2556208291
Atomization energy at 298.15 K (kcal/mol): -1844.6957374081
Atomization enthalpy at 298.15 K (kcal/mol): -1855.3640179171
Atomization free energy at 298.15 K (kcal/mol): -1704.055910292