Molecule SMILES: N#CC12CC3C1OC23
Rotational constants A, B, C (GHz): 4.24326, 2.00728, 1.60964
Dipole moment mu (Debye): 4.4525
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 770.1356
Zero-point vibrational energy (Hartree): 0.096052
Internal energy at 0 K (Hartree): -361.376415
Internal energy at 298.15 K (Hartree): -361.370468
Enthalpy at 298.15 K (Hartree): -361.369523
Free energy at 298.15 K (Hartree): -361.40648
Heat capacity at 298.15 K (cal/mol K): 23.035
Atomization energy at 0 K (kcal/mol): -1346.620508802
Atomization energy at 298.15 K (kcal/mol): -1354.4436635051
Atomization enthalpy at 298.15 K (kcal/mol): -1361.554595493
Atomization free energy at 298.15 K (kcal/mol): -1258.478084626