Molecule SMILES: O=CNCC1CN2CC12
Rotational constants A, B, C (GHz): 3.53743, 1.00636, 0.92639
Dipole moment mu (Debye): 4.0857
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1304.652
Zero-point vibrational energy (Hartree): 0.160532
Internal energy at 0 K (Hartree): -419.179711
Internal energy at 298.15 K (Hartree): -419.171142
Enthalpy at 298.15 K (Hartree): -419.170198
Free energy at 298.15 K (Hartree): -419.214085
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -1797.215896432
Atomization energy at 298.15 K (kcal/mol): -1808.725039001
Atomization enthalpy at 298.15 K (kcal/mol): -1819.393947019
Atomization free energy at 298.15 K (kcal/mol): -1668.914778783