Molecule SMILES: NC(=O)CC12CC(C1)C2
Rotational constants A, B, C (GHz): 3.94311, 1.03979, 0.95413
Dipole moment mu (Debye): 3.4617
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1292.0314
Zero-point vibrational energy (Hartree): 0.171245
Internal energy at 0 K (Hartree): -403.138883
Internal energy at 298.15 K (Hartree): -403.12998
Enthalpy at 298.15 K (Hartree): -403.129036
Free energy at 298.15 K (Hartree): -403.174389
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1920.200130324
Atomization energy at 298.15 K (kcal/mol): -1932.38886514
Atomization enthalpy at 298.15 K (kcal/mol): -1943.650769163
Atomization free energy at 298.15 K (kcal/mol): -1786.231978896