Molecule SMILES: O=C1C2CC3CN2C13
Rotational constants A, B, C (GHz): 4.63255, 2.11344, 1.95852
Dipole moment mu (Debye): 3.4311
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 719.3217
Zero-point vibrational energy (Hartree): 0.12154
Internal energy at 0 K (Hartree): -362.615641
Internal energy at 298.15 K (Hartree): -362.610102
Enthalpy at 298.15 K (Hartree): -362.609158
Free energy at 298.15 K (Hartree): -362.645105
Heat capacity at 298.15 K (cal/mol K): 22.731
Atomization energy at 0 K (kcal/mol): -1496.394356922
Atomization energy at 298.15 K (kcal/mol): -1506.250640785
Atomization enthalpy at 298.15 K (kcal/mol): -1514.548192292
Atomization free energy at 298.15 K (kcal/mol): -1394.503838065