Molecule SMILES: O=CNC1CCC11CO1
Rotational constants A, B, C (GHz): 2.76233, 1.14274, 0.95305
Dipole moment mu (Debye): 4.7001
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1267.8077
Zero-point vibrational energy (Hartree): 0.14732
Internal energy at 0 K (Hartree): -439.076398
Internal energy at 298.15 K (Hartree): -439.067806
Enthalpy at 298.15 K (Hartree): -439.066862
Free energy at 298.15 K (Hartree): -439.110533
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1744.65699761
Atomization energy at 298.15 K (kcal/mol): -1755.263154728
Atomization enthalpy at 298.15 K (kcal/mol): -1765.339066741
Atomization free energy at 298.15 K (kcal/mol): -1622.943469443