Molecule SMILES: CCC1C2CC3N1C23C
Rotational constants A, B, C (GHz): 3.19418, 1.22716, 1.09023
Dipole moment mu (Debye): 1.58
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0994
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1248.7188
Zero-point vibrational energy (Hartree): 0.194547
Internal energy at 0 K (Hartree): -367.160531
Internal energy at 298.15 K (Hartree): -367.151763
Enthalpy at 298.15 K (Hartree): -367.150819
Free energy at 298.15 K (Hartree): -367.19379
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -2070.1176780051
Atomization energy at 298.15 K (kcal/mol): -2084.1688595331
Atomization enthalpy at 298.15 K (kcal/mol): -2096.616755566
Atomization free energy at 298.15 K (kcal/mol): -1921.6245757541