Molecule SMILES: CC12C3CC(N13)C2=NO
Rotational constants A, B, C (GHz): 2.70283, 1.60273, 1.14711
Dipole moment mu (Debye): 1.3901
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1073.6286
Zero-point vibrational energy (Hartree): 0.135723
Internal energy at 0 K (Hartree): -417.908219
Internal energy at 298.15 K (Hartree): -417.900245
Enthalpy at 298.15 K (Hartree): -417.8993
Free energy at 298.15 K (Hartree): -417.94051
Heat capacity at 298.15 K (cal/mol K): 30.657
Atomization energy at 0 K (kcal/mol): -1627.194842918
Atomization energy at 298.15 K (kcal/mol): -1637.300247854
Atomization enthalpy at 298.15 K (kcal/mol): -1646.782536353
Atomization free energy at 298.15 K (kcal/mol): -1510.9575857941