Molecule SMILES: CC1CC11CC(=O)N1C
Rotational constants A, B, C (GHz): 2.88648, 1.20119, 0.99363
Dipole moment mu (Debye): 3.7669
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1270.5637
Zero-point vibrational energy (Hartree): 0.16957
Internal energy at 0 K (Hartree): -403.161484
Internal energy at 298.15 K (Hartree): -403.151994
Enthalpy at 298.15 K (Hartree): -403.151049
Free energy at 298.15 K (Hartree): -403.195845
Heat capacity at 298.15 K (cal/mol K): 34.763
Atomization energy at 0 K (kcal/mol): -1934.382461233
Atomization energy at 298.15 K (kcal/mol): -1946.2028482661
Atomization enthalpy at 298.15 K (kcal/mol): -1957.46412478
Atomization free energy at 298.15 K (kcal/mol): -1799.6958120001