Molecule SMILES: O=C1CN2C1C21CCC1
Rotational constants A, B, C (GHz): 3.7165, 1.20028, 1.14099
Dipole moment mu (Debye): 2.7113
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1132.3417
Zero-point vibrational energy (Hartree): 0.147783
Internal energy at 0 K (Hartree): -401.908565
Internal energy at 298.15 K (Hartree): -401.900929
Enthalpy at 298.15 K (Hartree): -401.899985
Free energy at 298.15 K (Hartree): -401.940895
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1776.016132376
Atomization energy at 298.15 K (kcal/mol): -1787.222815607
Atomization enthalpy at 298.15 K (kcal/mol): -1797.29872762
Atomization free energy at 298.15 K (kcal/mol): -1653.425974136