Molecule SMILES: CC12C3N1CC2C31CO1
Rotational constants A, B, C (GHz): 3.30978, 1.50846, 1.30315
Dipole moment mu (Debye): 2.7789
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1025.184
Zero-point vibrational energy (Hartree): 0.147746
Internal energy at 0 K (Hartree): -401.86124
Internal energy at 298.15 K (Hartree): -401.853773
Enthalpy at 298.15 K (Hartree): -401.852829
Free energy at 298.15 K (Hartree): -401.89286
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1746.319268951
Atomization energy at 298.15 K (kcal/mol): -1757.632001203
Atomization enthalpy at 298.15 K (kcal/mol): -1767.707913216
Atomization free energy at 298.15 K (kcal/mol): -1623.283579321