Molecule SMILES: O=C1NC2CN3CC2C13
Rotational constants A, B, C (GHz): 3.45474, 1.70298, 1.53224
Dipole moment mu (Debye): 4.3299
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 896.5167
Zero-point vibrational energy (Hartree): 0.140911
Internal energy at 0 K (Hartree): -418.002656
Internal energy at 298.15 K (Hartree): -417.996621
Enthalpy at 298.15 K (Hartree): -417.995677
Free energy at 298.15 K (Hartree): -418.032851
Heat capacity at 298.15 K (cal/mol K): 25.703
Atomization energy at 0 K (kcal/mol): -1686.454910351
Atomization energy at 298.15 K (kcal/mol): -1697.777055238
Atomization enthalpy at 298.15 K (kcal/mol): -1707.259971246
Atomization free energy at 298.15 K (kcal/mol): -1568.902394363