Molecule SMILES: C1NC11C2CC1C21CO1
Rotational constants A, B, C (GHz): 3.47286, 1.45836, 1.19697
Dipole moment mu (Debye): 1.8497
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1051.4394
Zero-point vibrational energy (Hartree): 0.148241
Internal energy at 0 K (Hartree): -401.831474
Internal energy at 298.15 K (Hartree): -401.824249
Enthalpy at 298.15 K (Hartree): -401.823305
Free energy at 298.15 K (Hartree): -401.86285
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1727.6408360571
Atomization energy at 298.15 K (kcal/mol): -1739.1054254871
Atomization enthalpy at 298.15 K (kcal/mol): -1749.1813375
Atomization free energy at 298.15 K (kcal/mol): -1604.452034231