Molecule SMILES: CC12CC(N3CC13)C2=O
Rotational constants A, B, C (GHz): 2.55306, 1.85807, 1.45727
Dipole moment mu (Debye): 3.3885
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 960.9582
Zero-point vibrational energy (Hartree): 0.148295
Internal energy at 0 K (Hartree): -401.908806
Internal energy at 298.15 K (Hartree): -401.901337
Enthalpy at 298.15 K (Hartree): -401.900393
Free energy at 298.15 K (Hartree): -401.940381
Heat capacity at 298.15 K (cal/mol K): 29.946
Atomization energy at 0 K (kcal/mol): -1776.1673620451
Atomization energy at 298.15 K (kcal/mol): -1787.4788392791
Atomization enthalpy at 298.15 K (kcal/mol): -1797.554751292
Atomization free energy at 298.15 K (kcal/mol): -1653.10343451