Molecule SMILES: CC1(C)C2NC(=O)C12C
Rotational constants A, B, C (GHz): 2.39478, 1.53064, 1.26321
Dipole moment mu (Debye): 3.7357
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1109.7361
Zero-point vibrational energy (Hartree): 0.169355
Internal energy at 0 K (Hartree): -403.156609
Internal energy at 298.15 K (Hartree): -403.147189
Enthalpy at 298.15 K (Hartree): -403.146245
Free energy at 298.15 K (Hartree): -403.190095
Heat capacity at 298.15 K (cal/mol K): 35.656
Atomization energy at 0 K (kcal/mol): -1931.323354858
Atomization energy at 298.15 K (kcal/mol): -1943.1876675211
Atomization enthalpy at 298.15 K (kcal/mol): -1954.449571544
Atomization free energy at 298.15 K (kcal/mol): -1796.08763525