Molecule SMILES: CCC1C2N3C1CC23C
Rotational constants A, B, C (GHz): 4.54248, 1.04764, 0.96097
Dipole moment mu (Debye): 1.5825
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1339.2567
Zero-point vibrational energy (Hartree): 0.194491
Internal energy at 0 K (Hartree): -367.169429
Internal energy at 298.15 K (Hartree): -367.160677
Enthalpy at 298.15 K (Hartree): -367.159733
Free energy at 298.15 K (Hartree): -367.202551
Heat capacity at 298.15 K (cal/mol K): 34.013
Atomization energy at 0 K (kcal/mol): -2075.701253087
Atomization energy at 298.15 K (kcal/mol): -2089.7624747591
Atomization enthalpy at 298.15 K (kcal/mol): -2102.210370792
Atomization free energy at 298.15 K (kcal/mol): -1927.1221821031