Molecule SMILES: O=CNCC1C2CCC12
Rotational constants A, B, C (GHz): 4.54101, 0.79143, 0.77127
Dipole moment mu (Debye): 4.0596
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1529.7438
Zero-point vibrational energy (Hartree): 0.172229
Internal energy at 0 K (Hartree): -403.141674
Internal energy at 298.15 K (Hartree): -403.132943
Enthalpy at 298.15 K (Hartree): -403.131999
Free energy at 298.15 K (Hartree): -403.176621
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1921.951507943
Atomization energy at 298.15 K (kcal/mol): -1934.2481743071
Atomization enthalpy at 298.15 K (kcal/mol): -1945.51007833
Atomization free energy at 298.15 K (kcal/mol): -1787.632578984