Molecule SMILES: CCC1C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.42148, 1.40801, 1.06559
Dipole moment mu (Debye): 1.531
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1241.8488
Zero-point vibrational energy (Hartree): 0.194406
Internal energy at 0 K (Hartree): -367.153569
Internal energy at 298.15 K (Hartree): -367.144737
Enthalpy at 298.15 K (Hartree): -367.143793
Free energy at 298.15 K (Hartree): -367.186992
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -2065.748960347
Atomization energy at 298.15 K (kcal/mol): -2079.7599812991
Atomization enthalpy at 298.15 K (kcal/mol): -2092.207877332
Atomization free energy at 298.15 K (kcal/mol): -1917.358769572