Molecule SMILES: CC1C(N2CC2)C1(C)C
Rotational constants A, B, C (GHz): 2.27079, 1.23848, 1.04166
Dipole moment mu (Debye): 0.9575
Isotropic polarizability alpha (Bohr^3): 91.38
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1339.7445
Zero-point vibrational energy (Hartree): 0.215421
Internal energy at 0 K (Hartree): -368.376558
Internal energy at 298.15 K (Hartree): -368.366142
Enthalpy at 298.15 K (Hartree): -368.365198
Free energy at 298.15 K (Hartree): -368.411572
Heat capacity at 298.15 K (cal/mol K): 39.09
Atomization energy at 0 K (kcal/mol): -2205.333944834
Atomization energy at 298.15 K (kcal/mol): -2220.1280970181
Atomization enthalpy at 298.15 K (kcal/mol): -2233.761985061
Atomization free energy at 298.15 K (kcal/mol): -2044.571159106