Molecule SMILES: O=C1C2CCC1C1NC21
Rotational constants A, B, C (GHz): 2.37888, 2.04354, 1.67938
Dipole moment mu (Debye): 4.3291
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 900.4068
Zero-point vibrational energy (Hartree): 0.151334
Internal energy at 0 K (Hartree): -401.948525
Internal energy at 298.15 K (Hartree): -401.941874
Enthalpy at 298.15 K (Hartree): -401.940929
Free energy at 298.15 K (Hartree): -401.979273
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1801.0913920161
Atomization energy at 298.15 K (kcal/mol): -1812.916171612
Atomization enthalpy at 298.15 K (kcal/mol): -1822.991456116
Atomization free energy at 298.15 K (kcal/mol): -1677.508514538