Molecule SMILES: O=CNCC12CC(C1)C2
Rotational constants A, B, C (GHz): 3.92253, 0.92513, 0.90193
Dipole moment mu (Debye): 3.5731
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1368.7658
Zero-point vibrational energy (Hartree): 0.172221
Internal energy at 0 K (Hartree): -403.126437
Internal energy at 298.15 K (Hartree): -403.117962
Enthalpy at 298.15 K (Hartree): -403.117018
Free energy at 298.15 K (Hartree): -403.161221
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -1912.39015331
Atomization energy at 298.15 K (kcal/mol): -1924.847461978
Atomization enthalpy at 298.15 K (kcal/mol): -1936.109366001
Atomization free energy at 298.15 K (kcal/mol): -1777.968940384