Molecule SMILES: CCC1C2N1CC21CO1
Rotational constants A, B, C (GHz): 4.87108, 0.89805, 0.85175
Dipole moment mu (Debye): 2.3975
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1429.3775
Zero-point vibrational energy (Hartree): 0.170124
Internal energy at 0 K (Hartree): -403.080976
Internal energy at 298.15 K (Hartree): -403.072367
Enthalpy at 298.15 K (Hartree): -403.071423
Free energy at 298.15 K (Hartree): -403.114393
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -1883.8629666611
Atomization energy at 298.15 K (kcal/mol): -1896.236189123
Atomization enthalpy at 298.15 K (kcal/mol): -1907.498093146
Atomization free energy at 298.15 K (kcal/mol): -1748.583948932