Molecule SMILES: CN1C2C3C1CC23CO
Rotational constants A, B, C (GHz): 3.35266, 1.24213, 1.17125
Dipole moment mu (Debye): 2.1575
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1152.4191
Zero-point vibrational energy (Hartree): 0.170702
Internal energy at 0 K (Hartree): -403.066531
Internal energy at 298.15 K (Hartree): -403.058045
Enthalpy at 298.15 K (Hartree): -403.057101
Free energy at 298.15 K (Hartree): -403.099492
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1874.798599156
Atomization energy at 298.15 K (kcal/mol): -1887.2490052251
Atomization enthalpy at 298.15 K (kcal/mol): -1898.510909248
Atomization free energy at 298.15 K (kcal/mol): -1739.233437323