Molecule SMILES: O=C1C2C3CC1C1C3N21
Rotational constants A, B, C (GHz): 3.21621, 1.98968, 1.79033
Dipole moment mu (Debye): 3.5017
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 812.1681
Zero-point vibrational energy (Hartree): 0.12782
Internal energy at 0 K (Hartree): -400.724069
Internal energy at 298.15 K (Hartree): -400.718344
Enthalpy at 298.15 K (Hartree): -400.7174
Free energy at 298.15 K (Hartree): -400.754001
Heat capacity at 298.15 K (cal/mol K): 24.388
Atomization energy at 0 K (kcal/mol): -1660.5858518261
Atomization energy at 298.15 K (kcal/mol): -1671.214599268
Atomization enthalpy at 298.15 K (kcal/mol): -1680.104519271
Atomization free energy at 298.15 K (kcal/mol): -1549.8618887761