Molecule SMILES: CC12CC(C1)CNC2=O
Rotational constants A, B, C (GHz): 2.38168, 1.95414, 1.30762
Dipole moment mu (Debye): 3.6601
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1023.4709
Zero-point vibrational energy (Hartree): 0.17349
Internal energy at 0 K (Hartree): -403.19294
Internal energy at 298.15 K (Hartree): -403.185009
Enthalpy at 298.15 K (Hartree): -403.184065
Free energy at 298.15 K (Hartree): -403.224954
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1954.1213843371
Atomization energy at 298.15 K (kcal/mol): -1966.9200579011
Atomization enthalpy at 298.15 K (kcal/mol): -1978.181961924
Atomization free energy at 298.15 K (kcal/mol): -1817.9619714811