Molecule SMILES: O=CNC12CC1CCC2
Rotational constants A, B, C (GHz): 3.65778, 1.11912, 1.04533
Dipole moment mu (Debye): 3.6379
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1222.4876
Zero-point vibrational energy (Hartree): 0.17279
Internal energy at 0 K (Hartree): -403.179474
Internal energy at 298.15 K (Hartree): -403.171116
Enthalpy at 298.15 K (Hartree): -403.170171
Free energy at 298.15 K (Hartree): -403.213065
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -1945.6713481431
Atomization energy at 298.15 K (kcal/mol): -1958.202075364
Atomization enthalpy at 298.15 K (kcal/mol): -1969.463351878
Atomization free energy at 298.15 K (kcal/mol): -1810.50151698