Molecule SMILES: O=CNC1CC2CCC12
Rotational constants A, B, C (GHz): 4.11211, 0.95519, 0.8928
Dipole moment mu (Debye): 3.6752
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1355.843
Zero-point vibrational energy (Hartree): 0.172413
Internal energy at 0 K (Hartree): -403.148528
Internal energy at 298.15 K (Hartree): -403.140113
Enthalpy at 298.15 K (Hartree): -403.139168
Free energy at 298.15 K (Hartree): -403.182903
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1926.252454629
Atomization energy at 298.15 K (kcal/mol): -1938.747413837
Atomization enthalpy at 298.15 K (kcal/mol): -1950.008690351
Atomization free energy at 298.15 K (kcal/mol): -1791.574590522