Molecule SMILES: O=C1NCC2C3CC12C3
Rotational constants A, B, C (GHz): 2.8914, 1.7578, 1.34061
Dipole moment mu (Debye): 3.7351
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 975.4133
Zero-point vibrational energy (Hartree): 0.151234
Internal energy at 0 K (Hartree): -401.913987
Internal energy at 298.15 K (Hartree): -401.907255
Enthalpy at 298.15 K (Hartree): -401.906311
Free energy at 298.15 K (Hartree): -401.944899
Heat capacity at 298.15 K (cal/mol K): 27.887
Atomization energy at 0 K (kcal/mol): -1779.418486174
Atomization energy at 298.15 K (kcal/mol): -1791.1924375411
Atomization enthalpy at 298.15 K (kcal/mol): -1801.268349554
Atomization free energy at 298.15 K (kcal/mol): -1655.938520172