Molecule SMILES: CCC12CN3CC1C23C
Rotational constants A, B, C (GHz): 2.61647, 1.40635, 1.18657
Dipole moment mu (Debye): 1.7714
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1187.889
Zero-point vibrational energy (Hartree): 0.194299
Internal energy at 0 K (Hartree): -367.150879
Internal energy at 298.15 K (Hartree): -367.141968
Enthalpy at 298.15 K (Hartree): -367.141024
Free energy at 298.15 K (Hartree): -367.184299
Heat capacity at 298.15 K (cal/mol K): 34.382
Atomization energy at 0 K (kcal/mol): -2064.060961137
Atomization energy at 298.15 K (kcal/mol): -2078.0224088781
Atomization enthalpy at 298.15 K (kcal/mol): -2090.470304911
Atomization free energy at 298.15 K (kcal/mol): -1915.6688878351