Molecule SMILES: O=CCNC1CN2CC12
Rotational constants A, B, C (GHz): 5.43334, 0.69264, 0.67095
Dipole moment mu (Debye): 1.3627
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1658.8167
Zero-point vibrational energy (Hartree): 0.158901
Internal energy at 0 K (Hartree): -419.145986
Internal energy at 298.15 K (Hartree): -419.137186
Enthalpy at 298.15 K (Hartree): -419.136241
Free energy at 298.15 K (Hartree): -419.180848
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -1776.053155407
Atomization energy at 298.15 K (kcal/mol): -1787.4173433971
Atomization enthalpy at 298.15 K (kcal/mol): -1798.085623906
Atomization free energy at 298.15 K (kcal/mol): -1648.05826215