Molecule SMILES: CC12CCC1(N2)C1CN1
Rotational constants A, B, C (GHz): 2.87063, 1.36793, 1.10092
Dipole moment mu (Debye): 2.6443
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1185.0102
Zero-point vibrational energy (Hartree): 0.183805
Internal energy at 0 K (Hartree): -383.212495
Internal energy at 298.15 K (Hartree): -383.203873
Enthalpy at 298.15 K (Hartree): -383.202929
Free energy at 298.15 K (Hartree): -383.245636
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1954.121384337
Atomization energy at 298.15 K (kcal/mol): -1967.3750019261
Atomization enthalpy at 298.15 K (kcal/mol): -1979.229901954
Atomization free energy at 298.15 K (kcal/mol): -1811.9316099911