Molecule SMILES: CCCN1CC1
Rotational constants A, B, C (GHz): 11.0212, 1.70786, 1.62134
Dipole moment mu (Debye): 1.0196
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 802.0898
Zero-point vibrational energy (Hartree): 0.154458
Internal energy at 0 K (Hartree): -251.727632
Internal energy at 298.15 K (Hartree): -251.720578
Enthalpy at 298.15 K (Hartree): -251.719634
Free energy at 298.15 K (Hartree): -251.758499
Heat capacity at 298.15 K (cal/mol K): 25.133
Atomization energy at 0 K (kcal/mol): -1510.356432172
Atomization energy at 298.15 K (kcal/mol): -1521.038517879
Atomization enthalpy at 298.15 K (kcal/mol): -1530.523316414
Atomization free energy at 298.15 K (kcal/mol): -1401.11464538