Molecule SMILES: C1NC11C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.3525, 1.60655, 1.45773
Dipole moment mu (Debye): 2.5415
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 968.1086
Zero-point vibrational energy (Hartree): 0.162234
Internal energy at 0 K (Hartree): -381.982851
Internal energy at 298.15 K (Hartree): -381.976061
Enthalpy at 298.15 K (Hartree): -381.975116
Free energy at 298.15 K (Hartree): -382.013783
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1810.360327455
Atomization energy at 298.15 K (kcal/mol): -1822.9864360441
Atomization enthalpy at 298.15 K (kcal/mol): -1833.654716553
Atomization free energy at 298.15 K (kcal/mol): -1680.1553475