Molecule SMILES: O=C1C=CNC2CCC12
Rotational constants A, B, C (GHz): 2.22528, 2.08657, 1.22378
Dipole moment mu (Debye): 5.3449
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1017.3629
Zero-point vibrational energy (Hartree): 0.150556
Internal energy at 0 K (Hartree): -401.975531
Internal energy at 298.15 K (Hartree): -401.968045
Enthalpy at 298.15 K (Hartree): -401.967101
Free energy at 298.15 K (Hartree): -402.007538
Heat capacity at 298.15 K (cal/mol K): 29.471
Atomization energy at 0 K (kcal/mol): -1818.03790007
Atomization energy at 298.15 K (kcal/mol): -1829.3387096511
Atomization enthalpy at 298.15 K (kcal/mol): -1839.414621664
Atomization free energy at 298.15 K (kcal/mol): -1695.245056423