Molecule SMILES: CC1(CC1)N2CC2
Rotational constants A, B, C (GHz): 4.29399, 2.38117, 1.9189
Dipole moment mu (Debye): 0.9863
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 748.7238
Zero-point vibrational energy (Hartree): 0.159426
Internal energy at 0 K (Hartree): -289.794194
Internal energy at 298.15 K (Hartree): -289.786894
Enthalpy at 298.15 K (Hartree): -289.78595
Free energy at 298.15 K (Hartree): -289.825221
Heat capacity at 298.15 K (cal/mol K): 28.063
Atomization energy at 0 K (kcal/mol): -1648.276635282
Atomization energy at 298.15 K (kcal/mol): -1659.6935340281
Atomization enthalpy at 298.15 K (kcal/mol): -1669.770701059
Atomization free energy at 298.15 K (kcal/mol): -1530.0081315251