Molecule SMILES: CC12NC1C1(C)CCC21
Rotational constants A, B, C (GHz): 2.60122, 1.5334, 1.34242
Dipole moment mu (Debye): 1.6877
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1107.8206
Zero-point vibrational energy (Hartree): 0.194244
Internal energy at 0 K (Hartree): -367.15967
Internal energy at 298.15 K (Hartree): -367.151097
Enthalpy at 298.15 K (Hartree): -367.150152
Free energy at 298.15 K (Hartree): -367.192047
Heat capacity at 298.15 K (cal/mol K): 34.65
Atomization energy at 0 K (kcal/mol): -2069.577392756
Atomization energy at 298.15 K (kcal/mol): -2083.750938539
Atomization enthalpy at 298.15 K (kcal/mol): -2096.198207063
Atomization free energy at 298.15 K (kcal/mol): -1920.530827567