Molecule SMILES: CCC1C2C1C1(C)CN21
Rotational constants A, B, C (GHz): 4.38258, 0.96259, 0.8922
Dipole moment mu (Debye): 1.6303
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1423.3607
Zero-point vibrational energy (Hartree): 0.193242
Internal energy at 0 K (Hartree): -367.135344
Internal energy at 298.15 K (Hartree): -367.126252
Enthalpy at 298.15 K (Hartree): -367.125308
Free energy at 298.15 K (Hartree): -367.16888
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -2054.312608822
Atomization energy at 298.15 K (kcal/mol): -2068.1604774341
Atomization enthalpy at 298.15 K (kcal/mol): -2080.608373467
Atomization free energy at 298.15 K (kcal/mol): -1905.9933265641