Molecule SMILES: CC12C3CCC1C1C3N21
Rotational constants A, B, C (GHz): 2.43404, 2.08976, 1.7511
Dipole moment mu (Debye): 1.8701
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 917.054
Zero-point vibrational energy (Hartree): 0.173724
Internal energy at 0 K (Hartree): -365.977907
Internal energy at 298.15 K (Hartree): -365.970849
Enthalpy at 298.15 K (Hartree): -365.969904
Free energy at 298.15 K (Hartree): -366.008964
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1955.8620943031
Atomization energy at 298.15 K (kcal/mol): -1969.2092107331
Atomization enthalpy at 298.15 K (kcal/mol): -1980.470487247
Atomization free energy at 298.15 K (kcal/mol): -1819.3581790061