Molecule SMILES: CC1(C)CC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.63897, 1.46808, 1.24319
Dipole moment mu (Debye): 4.1633
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1103.0181
Zero-point vibrational energy (Hartree): 0.170589
Internal energy at 0 K (Hartree): -403.165939
Internal energy at 298.15 K (Hartree): -403.157411
Enthalpy at 298.15 K (Hartree): -403.156467
Free energy at 298.15 K (Hartree): -403.19872
Heat capacity at 298.15 K (cal/mol K): 33.528
Atomization energy at 0 K (kcal/mol): -1937.178013828
Atomization energy at 298.15 K (kcal/mol): -1949.6020645191
Atomization enthalpy at 298.15 K (kcal/mol): -1960.863968542
Atomization free energy at 298.15 K (kcal/mol): -1801.499900375