Molecule SMILES: O=CC1CC2C3CN3C12
Rotational constants A, B, C (GHz): 2.95231, 1.55204, 1.34522
Dipole moment mu (Debye): 2.4532
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 998.0003
Zero-point vibrational energy (Hartree): 0.148178
Internal energy at 0 K (Hartree): -401.877795
Internal energy at 298.15 K (Hartree): -401.870397
Enthalpy at 298.15 K (Hartree): -401.869453
Free energy at 298.15 K (Hartree): -401.909792
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1756.7076804461
Atomization energy at 298.15 K (kcal/mol): -1768.0637108191
Atomization enthalpy at 298.15 K (kcal/mol): -1778.139622832
Atomization free energy at 298.15 K (kcal/mol): -1633.908561709